A331440   Click here for help

GtoPdb Ligand ID: 4023

Synonyms: A 331440 | A-331440
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 39.5
Molecular weight 349.22
XLogP 3.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CCC(C1)N(C)C
Isomeric SMILES N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CC[C@H](C1)N(C)C
InChI InChI=1S/C22H27N3O/c1-24(2)21-12-14-25(17-21)13-3-15-26-22-10-8-20(9-11-22)19-6-4-18(16-23)5-7-19/h4-11,21H,3,12-15,17H2,1-2H3/t21-/m1/s1
InChI Key FXIPXWLVYIHFEP-OAQYLSRUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[4-[3-[(3R)-3-dimethylaminopyrrolidin-1-yl]propoxy]phenyl]benzonitrile
Synonyms Click here for help
A 331440 | A-331440
Database Links Click here for help
CAS Registry No. 392338-13-5 (source: Scifinder)
ChEMBL Ligand CHEMBL319000
GtoPdb PubChem SID 178100849
PubChem CID 9884746
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