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
- Clozapine N-desmethylclozapine
- N-desmethylclozapine Desmethylclozapine glucuronide
- Clozapine N-desmethylclozapine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.7209278 predictedDarkChem Lite v0.1.0 [M-H]- 165.41747 predictedDeepCCS 1.0 (2019) [M-H]- 175.7209278 predictedDarkChem Lite v0.1.0 [M-H]- 165.41747 predictedDeepCCS 1.0 (2019) [M+H]+ 176.1817278 predictedDarkChem Lite v0.1.0 [M+H]+ 167.77547 predictedDeepCCS 1.0 (2019) [M+H]+ 176.1817278 predictedDarkChem Lite v0.1.0 [M+H]+ 167.77547 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.6061278 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.09746 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.6061278 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.09746 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060536
- ChemSpider
- 14126465
- BindingDB
- 50122054
- ChEBI
- 64050
- ChEMBL
- CHEMBL845
- ZINC
- ZINC000003995781
- Wikipedia
- Desmethylclozapine
- Predicted Properties
Property Value Source Water Solubility 0.203 mg/mL ALOGPS logP 3.25 ALOGPS logP 3.02 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 15.9 Chemaxon pKa (Strongest Basic) 8.83 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 39.66 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 92.06 m3·mol-1 Chemaxon Polarizability 33.57 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon