Metabolite N-desalkylquetiapine

Name
N-desalkylquetiapine
Description
Not Available
Structure
Synonyms
Not Available
UNII
V3H1ZVV9S6
CAS number
Not Available
Weight
Average: 295.4
Monoisotopic: 295.114318733
Chemical Formula
C17H17N3S
InChI Key
JLOAJISUHPIQOX-UHFFFAOYSA-N
InChI
InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
IUPAC Name
10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene
SMILES
C1CN(CCN1)C1=NC2=CC=CC=C2SC2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-6edd2f516558b86f19b3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-c5c8f4d27565c7fd4695
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-72a99287cf75c1db46de
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-12871af9c5918634080d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0190000000-f5c70c15cfd61d5a5943
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00n0-0090000000-2d787d5bec2802ec24d1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-161.8485
predicted
DeepCCS 1.0 (2019)
[M+H]+164.2065
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.29964
predicted
DeepCCS 1.0 (2019)
ChemSpider
9544835
BindingDB
141313
ChEMBL
CHEMBL3526391
ZINC
ZINC000016696635
Predicted Properties
PropertyValueSource
Water Solubility0.113 mg/mLALOGPS
logP2.94ALOGPS
logP3.16Chemaxon
logS-3.4ALOGPS
pKa (Strongest Basic)8.83Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area27.63 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity91.45 m3·mol-1Chemaxon
Polarizability32.21 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon