S33084   Click here for help

GtoPdb Ligand ID: 129

Synonyms: S 33084
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 65.36
Molecular weight 451.23
XLogP 5.12
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1ccc2c(c1)C1CN(CC1CO2)CCCCNC(=O)c1ccc(cc1)c1ccccc1
Isomeric SMILES N#Cc1ccc2c(c1)[C@H]1CN(C[C@@H]1CO2)CCCCNC(=O)c1ccc(cc1)c1ccccc1
InChI InChI=1S/C29H29N3O2/c30-17-21-8-13-28-26(16-21)27-19-32(18-25(27)20-34-28)15-5-4-14-31-29(33)24-11-9-23(10-12-24)22-6-2-1-3-7-22/h1-3,6-13,16,25,27H,4-5,14-15,18-20H2,(H,31,33)/t25-,27+/m1/s1
InChI Key QQJHRQZZCNYDMX-VPUSJEBWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[4-[(3aR,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-phenylbenzamide
Synonyms Click here for help
S 33084
Database Links Click here for help
CAS Registry No. 273203-30-8 (source: Scifinder)
ChEMBL Ligand CHEMBL65280
GtoPdb PubChem SID 135650970
PubChem CID 9868452
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