6-bromanyl-2-[[4-(cyclohexylmethylcarbamoyl)phenyl]methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid

Systemtic Name: 6-bromanyl-2-[[4-(cyclohexylmethylcarbamoyl)phenyl]methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid Openeye Name: 6-bromo-2-[[4-(cyclohexylmethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenyl-isoquinoline-3-carboxylic acid CAS Name: 6-bromo-2-[[4-[(cyclohexylmethylamino)-oxomethyl]phenyl]methyl]-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid IUPAC Name: 6-bromo-2-[[4-(cyclohexylmethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid Traditional Name: 6-bromo-2-[4-(cyclohexylmethylcarbamoyl)benzyl]-1-keto-4-phenyl-isoquinoline-3-carboxylic acid Formula: C31H29BrN2O4 MolecularWeight: 573.47696

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)CNC(=O)C2=CC=C(C=C2)CN3C(=C(C4=C(C3=O)C=CC(=C4)Br)C5=CC=CC=C5)C(=O)O

Isomeric SMILES

C1CCC(CC1)CNC(=O)C2=CC=C(C=C2)CN3C(=C(C4=C(C3=O)C=CC(=C4)Br)C5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C31H29BrN2O4/c32-24-15-16-25-26(17-24)27(22-9-5-2-6-10-22)28(31(37)38)34(30(25)36)19-21-11-13-23(14-12-21)29(35)33-18-20-7-3-1-4-8-20/h2,5-6,9-17,20H,1,3-4,7-8,18-19H2,(H,33,35)(H,37,38)