Metabolite Aripiprazole unnamed metabolite 8

Name
Aripiprazole unnamed metabolite 8
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 464.39
Monoisotopic: 463.1429471
Chemical Formula
C23H27Cl2N3O3
InChI Key
FRSRPBQFUHYWII-UHFFFAOYSA-N
InChI
InChI=1S/C23H27Cl2N3O3/c24-17-4-3-5-19(23(17)25)28-11-9-27(10-12-28)8-1-2-13-31-21-15-18-16(14-20(21)29)6-7-22(30)26-18/h3-5,14-15,18H,1-2,6-13H2,(H,26,30)
IUPAC Name
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2,3,4,6,8a-hexahydroquinoline-2,6-dione
SMILES
ClC1=CC=CC(N2CCN(CCCCOC3=CC4NC(=O)CCC4=CC3=O)CC2)=C1Cl
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-4b27beaeee42e7e66763
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0100900000-d7dc15720e0464981336
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dr-0011900000-dc93eb8eb6c76d671e7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-2001900000-6c6bdc150e4cb2c9b018
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004r-0980100000-ad5f5a7a125e9c9fdcf1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01u0-3932400000-b2a4633ad3ace4b2ffeb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.37135
predicted
DeepCCS 1.0 (2019)
[M+H]+200.821
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.36934
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0348 mg/mLALOGPS
logP3.62ALOGPS
logP0.13Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.07Chemaxon
pKa (Strongest Basic)7.42Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area61.88 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity125.81 m3·mol-1Chemaxon
Polarizability49.92 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon