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

Systemtic Name: 6-bromanyl-1-oxidanylidene-2-[[4-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]phenyl]methyl]-4-phenyl-isoquinoline-3-carboxylic acid Openeye Name: 6-bromo-2-[[4-[(4-hydroxy-4-oxo-butanoyl)amino]phenyl]methyl]-1-oxo-4-phenyl-isoquinoline-3-carboxylic acid CAS Name: 6-bromo-2-[[4-[(4-hydroxy-1,4-dioxobutyl)amino]phenyl]methyl]-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid IUPAC Name: 6-bromo-2-[[4-[(4-hydroxy-4-oxobutanoyl)amino]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid Traditional Name: 6-bromo-2-[4-[(4-hydroxy-4-keto-butanoyl)amino]benzyl]-1-keto-4-phenyl-isoquinoline-3-carboxylic acid Formula: C27H21BrN2O6 MolecularWeight: 549.36944

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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)NC(=O)CCC(=O)O)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)NC(=O)CCC(=O)O)C(=O)O

InChI

InChI=1S/C27H21BrN2O6/c28-18-8-11-20-21(14-18)24(17-4-2-1-3-5-17)25(27(35)36)30(26(20)34)15-16-6-9-19(10-7-16)29-22(31)12-13-23(32)33/h1-11,14H,12-13,15H2,(H,29,31)(H,32,33)(H,35,36)