compound (S)-3h [PMID: 15686947]   Click here for help

GtoPdb Ligand ID: 712

Synonyms: 2-benzylpyrridine-substituted aryloxypropanol analogue
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 56.49
Molecular weight 370.14
XLogP 3.87
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES N#Cc1c(cccc1Cl)OCC(CN1CCCC1Cc1ccccc1)O
Isomeric SMILES N#Cc1c(cccc1Cl)OC[C@@H](CN1CCC[C@H]1Cc1ccccc1)O
InChI InChI=1S/C21H23ClN2O2/c22-20-9-4-10-21(19(20)13-23)26-15-18(25)14-24-11-5-8-17(24)12-16-6-2-1-3-7-16/h1-4,6-7,9-10,17-18,25H,5,8,11-12,14-15H2/t17-,18+/m0/s1
InChI Key HSTMYWDURDPUMY-ZWKOTPCHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-chloro-6-[(2R)-2-hydroxy-3-[(2S)-2-(phenylmethyl)pyrrolidin-1-yl]propoxy]benzonitrile
Synonyms Click here for help
2-benzylpyrridine-substituted aryloxypropanol analogue
Database Links Click here for help
ChEBI CHEBI:400577
ChEMBL Ligand CHEMBL178083
GtoPdb PubChem SID 135650122
PubChem CID 11710462
Search Google for chemical match using the InChIKey HSTMYWDURDPUMY-ZWKOTPCHSA-N
Search Google for chemicals with the same backbone HSTMYWDURDPUMY
Search UniChem for chemical match using the InChIKey HSTMYWDURDPUMY-ZWKOTPCHSA-N
Search UniChem for chemicals with the same backbone HSTMYWDURDPUMY