Isoquinoline

Identification

Name
Isoquinoline
Accession Number
DB04329  (EXPT01938)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
FEMA NO. 2978
Categories
Not Available
UNII
JGX76Y85M6
CAS number
119-65-3
Weight
Average: 129.1586
Monoisotopic: 129.057849229
Chemical Formula
C9H7N
InChI Key
AWJUIBRHMBBTKR-UHFFFAOYSA-N
InChI
InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
IUPAC Name
isoquinoline
SMILES
C1=CC=C2C=NC=CC2=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference

Choong S. Kim, Nam J. Lee, Joong H. Kim, "Process for the production of (.+-.)-4-oxo-1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinoline derivatives." U.S. Patent US4497952, issued November, 1967.

US4497952
General References
Not Available
External Links
Human Metabolome Database
HMDB0034244
KEGG Compound
C06323
PubChem Compound
8405
PubChem Substance
46507258
ChemSpider
8098
BindingDB
60921
ChEBI
16092
ChEMBL
CHEMBL12315
HET
ISQ
Wikipedia
Isoquinoline
PDB Entries
1gdk / 4xrf

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)26.47 °CPhysProp
boiling point (°C)243.2 °CPhysProp
water solubility4520 mg/L (at 25 °C)PEARLMAN,RS ET AL (1984)
logP2.08HANSCH,C ET AL. (1995)
logS-1.45ADME Research, USCD
pKa5.42 (at 20 °C)PERRIN,DD (1965)
Predicted Properties
PropertyValueSource
Water Solubility2.81 mg/mLALOGPS
logP2.14ALOGPS
logP1.75ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)5.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.35 m3·mol-1ChemAxon
Polarizability13.85 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9944
Blood Brain Barrier+0.9831
Caco-2 permeable+0.807
P-glycoprotein substrateNon-substrate0.7451
P-glycoprotein inhibitor INon-inhibitor0.9675
P-glycoprotein inhibitor IINon-inhibitor0.9704
Renal organic cation transporterNon-inhibitor0.7623
CYP450 2C9 substrateNon-substrate0.8446
CYP450 2D6 substrateNon-substrate0.8608
CYP450 3A4 substrateNon-substrate0.7764
CYP450 1A2 substrateInhibitor0.9283
CYP450 2C9 inhibitorInhibitor0.6012
CYP450 2D6 inhibitorNon-inhibitor0.508
CYP450 2C19 inhibitorInhibitor0.8223
CYP450 3A4 inhibitorNon-inhibitor0.5818
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5718
Ames testAMES toxic0.9108
CarcinogenicityNon-carcinogens0.9122
BiodegradationNot ready biodegradable0.6519
Rat acute toxicity2.5237 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9201
hERG inhibition (predictor II)Non-inhibitor0.8633
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0fb9-9700000000-153cb7989d20a5d305fe
GC-MS Spectrum - EI-BGC-MSsplash10-004i-5900000000-938e708f6f6371c89a90
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-001i-0900000000-fe8f7e7494fe51834c73
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-001i-0900000000-53932d6a797b58065acf
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-001i-0900000000-3bd6daf754e7fa1a6223
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0fb9-7900000000-c5e6dca63fceb0eb257a
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-004i-9100000000-a4927588bd0391d5e768
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-ff5386241f0e22483b36
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-ff5386241f0e22483b36
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-ff5386241f0e22483b36
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-43576b7775a986b95c7e
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-7ba509566033d258bb64
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-a52113b66ca5a059f497
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-1631e63f0b49a1687150
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0f89-0900000000-95ee1aa2d6255c9ec936
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0ugi-4900000000-1dd979c3c8f2435edd6d
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0fba-9800000000-d91870148f53fbc1391a
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-bca894ecef9e1b2fb95e
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-87133a5da2b971403b8c
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-87133a5da2b971403b8c
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-aa2de101cd67d3fcfd39
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-76d8346c4bd55693175c
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-d0c20ff82447c7bb5a72
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-001i-0900000000-8bfb70b2ec0a9d1cb12a
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0f89-0900000000-13d3456ed37c2a2f8b5d
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0ue9-4900000000-5e7789554784f19b06c7
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0kdj-9800000000-451831849172e7c666c8

Taxonomy

Description
This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Isoquinolines and derivatives
Sub Class
Not Available
Direct Parent
Isoquinolines and derivatives
Alternative Parents
Pyridines and derivatives / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Isoquinoline / Benzenoid / Pyridine / Heteroaromatic compound / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound / Aromatic heteropolycyclic compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
mancude organic heterobicyclic parent, isoquinolines, azaarene, ortho-fused heteroarene (CHEBI:16092) / a small molecule (ISOQUINOLINE)

Drug created on June 13, 2005 07:24 / Updated on October 01, 2018 13:48