RP67580   Click here for help

GtoPdb Ligand ID: 3522

Synonyms: RP 67580 | RP-67580
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 1
Rotatable bonds 6
Topological polar surface area 53.39
Molecular weight 438.23
XLogP 5.83
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccccc1CC(=N)N1CC2C(C1)C(CCC2=O)(c1ccccc1)c1ccccc1
Isomeric SMILES COc1ccccc1CC(=N)N1C[C@H]2[C@@H](C1)C(CCC2=O)(c1ccccc1)c1ccccc1
InChI InChI=1S/C29H30N2O2/c1-33-27-15-9-8-10-21(27)18-28(30)31-19-24-25(20-31)29(17-16-26(24)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-25,30H,16-20H2,1H3/t24-,25+/m0/s1
InChI Key VWBOQFANCXZMAU-LOSJGSFVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3aR,7aR)-2-[2-(2-methoxyphenyl)ethanimidoyl]-7,7-di(phenyl)-1,3,3a,5,6,7a-hexahydroisoindol-4-one
Synonyms Click here for help
RP 67580 | RP-67580
Database Links Click here for help
CAS Registry No. 135911-02-3 (source: Scifinder)
ChEMBL Ligand CHEMBL131171
GtoPdb PubChem SID 178100502
PubChem CID 107686
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Tocris
RP 67580
Cat. No. 1635