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

Systemtic Name: 6-bromanyl-1-oxidanylidene-2-[[4-[(4-oxidanyl-4-oxidanylidene-butyl)carbamoyl]phenyl]methyl]-4-phenyl-isoquinoline-3-carboxylic acid Openeye Name: 6-bromo-2-[[4-[(4-hydroxy-4-oxo-butyl)carbamoyl]phenyl]methyl]-1-oxo-4-phenyl-isoquinoline-3-carboxylic acid CAS Name: 6-bromo-2-[[4-[[(4-hydroxy-4-oxobutyl)amino]-oxomethyl]phenyl]methyl]-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid IUPAC Name: 6-bromo-2-[[4-[(4-hydroxy-4-oxobutyl)carbamoyl]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid Traditional Name: 6-bromo-2-[4-[(4-hydroxy-4-keto-butyl)carbamoyl]benzyl]-1-keto-4-phenyl-isoquinoline-3-carboxylic acid Formula: C28H23BrN2O6 MolecularWeight: 563.39602

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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)NCCCC(=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)C(=O)NCCCC(=O)O)C(=O)O

InChI

InChI=1S/C28H23BrN2O6/c29-20-12-13-21-22(15-20)24(18-5-2-1-3-6-18)25(28(36)37)31(27(21)35)16-17-8-10-19(11-9-17)26(34)30-14-4-7-23(32)33/h1-3,5-6,8-13,15H,4,7,14,16H2,(H,30,34)(H,32,33)(H,36,37)