1-[4-[(6-bromanyl-3-ethanoyl-4-phenyl-1H-isoquinolin-2-yl)carbonyl]phenyl]sulfonylpiperidine-4-carboxylic acid

Systemtic Name: 1-[4-[(6-bromanyl-3-ethanoyl-4-phenyl-1H-isoquinolin-2-yl)carbonyl]phenyl]sulfonylpiperidine-4-carboxylic acid Openeye Name: 1-[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid CAS Name: 1-[4-[(3-acetyl-6-bromo-4-phenyl-1H-isoquinolin-2-yl)-oxomethyl]phenyl]sulfonyl-4-piperidinecarboxylic acid IUPAC Name: 1-[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid Traditional Name: 1-[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]sulfonylisonipecotic acid Formula: C30H27BrN2O6S MolecularWeight: 623.51418

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=C(C2=C(CN1C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC(CC4)C(=O)O)C=CC(=C2)Br)C5=CC=CC=C5

Isomeric SMILES

CC(=O)C1=C(C2=C(CN1C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCC(CC4)C(=O)O)C=CC(=C2)Br)C5=CC=CC=C5

InChI

InChI=1S/C30H27BrN2O6S/c1-19(34)28-27(20-5-3-2-4-6-20)26-17-24(31)10-7-23(26)18-33(28)29(35)21-8-11-25(12-9-21)40(38,39)32-15-13-22(14-16-32)30(36)37/h2-12,17,22H,13-16,18H2,1H3,(H,36,37)