Metabolite N-desmethylclozapine

Name
N-desmethylclozapine
Description
Not Available
Structure
Synonyms
Demethylclozapine / Desmethylclozapine / Norclozapine
External IDs
ACP 104
UNII
Not Available
CAS number
6104-71-8
Weight
Average: 312.797
Monoisotopic: 312.114174271
Chemical Formula
C17H17ClN4
InChI Key
JNNOSTQEZICQQP-UHFFFAOYSA-N
InChI
InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
IUPAC Name
6-chloro-10-(piperazin-1-yl)-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene
SMILES
ClC1=CC2=C(NC3=CC=CC=C3C(=N2)N2CCNCC2)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0016-9080000000-e5a1e856cf588ec3b2c6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-fc4061f0b099b586e5d7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-a0fb111bf551be53dccb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03k9-0049000000-44c6e2a0a7873d31aa7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-3039000000-c8b673cef757909b69f2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01di-0290000000-901862e3f5ca0ca501f8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-8090000000-6c8a21e00f28fc6df320
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-fc4061f0b099b586e5d7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0009000000-a0fb111bf551be53dccb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03k9-0049000000-44c6e2a0a7873d31aa7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-3039000000-c8b673cef757909b69f2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01di-0290000000-901862e3f5ca0ca501f8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-8090000000-6c8a21e00f28fc6df320
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-175.7209278
predicted
DarkChem Lite v0.1.0
[M-H]-165.41747
predicted
DeepCCS 1.0 (2019)
[M-H]-175.7209278
predicted
DarkChem Lite v0.1.0
[M-H]-165.41747
predicted
DeepCCS 1.0 (2019)
[M+H]+176.1817278
predicted
DarkChem Lite v0.1.0
[M+H]+167.77547
predicted
DeepCCS 1.0 (2019)
[M+H]+176.1817278
predicted
DarkChem Lite v0.1.0
[M+H]+167.77547
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.6061278
predicted
DarkChem Lite v0.1.0
[M+Na]+174.09746
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.6061278
predicted
DarkChem Lite v0.1.0
[M+Na]+174.09746
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060536
ChemSpider
14126465
BindingDB
50122054
ChEBI
64050
ChEMBL
CHEMBL845
ZINC
ZINC000003995781
Wikipedia
Desmethylclozapine
Predicted Properties
PropertyValueSource
Water Solubility0.203 mg/mLALOGPS
logP3.25ALOGPS
logP3.02Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)15.9Chemaxon
pKa (Strongest Basic)8.83Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area39.66 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity92.06 m3·mol-1Chemaxon
Polarizability33.57 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon