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

Systemtic Name: 6-bromanyl-2-[[4-(2-cyanoethylcarbamoyl)phenyl]methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid Openeye Name: 6-bromo-2-[[4-(2-cyanoethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenyl-isoquinoline-3-carboxylic acid CAS Name: 6-bromo-2-[[4-[(2-cyanoethylamino)-oxomethyl]phenyl]methyl]-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid IUPAC Name: 6-bromo-2-[[4-(2-cyanoethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid Traditional Name: 6-bromo-2-[4-(2-cyanoethylcarbamoyl)benzyl]-1-keto-4-phenyl-isoquinoline-3-carboxylic acid Formula: C27H20BrN3O4 MolecularWeight: 530.3694

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=C(C=C3)Br)CC4=CC=C(C=C4)C(=O)NCCC#N)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=C(C=C3)Br)CC4=CC=C(C=C4)C(=O)NCCC#N)C(=O)O

InChI

InChI=1S/C27H20BrN3O4/c28-20-11-12-21-22(15-20)23(18-5-2-1-3-6-18)24(27(34)35)31(26(21)33)16-17-7-9-19(10-8-17)25(32)30-14-4-13-29/h1-3,5-12,15H,4,14,16H2,(H,30,32)(H,34,35)