N-desmethylclozapine   Click here for help

GtoPdb Ligand ID: 333

Synonyms: desmethylclozapine | N-desmethyl-clozapine | norclozapine
Compound class: Synthetic organic
Comment: Major active metabolite of the drug clozapine. Note that alternative representations of this compound depict the double bonds in a different position. These include CHEMBL845.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 39.66
Molecular weight 312.11
XLogP 4.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc2c(c1)NC(=c1c(=N2)cccc1)N1CCNCC1
Isomeric SMILES Clc1ccc2c(c1)NC(=c1c(=N2)cccc1)N1CCNCC1
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/h1-6,11,19,21H,7-10H2
InChI Key HESZUPIXRNZIOI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-chloro-6-piperazin-1-yl-5H-benzo[c][1,5]benzodiazepine
Synonyms Click here for help
desmethylclozapine | N-desmethyl-clozapine | norclozapine
Database Links Click here for help
BindingDB Ligand 50122054
CAS Registry No. 6104-71-8 (source: Scifinder)
GtoPdb PubChem SID 135650395
PubChem CID 2820
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Wikipedia Desmethylclozapine