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

Systemtic Name: 6-bromanyl-1-oxidanylidene-4-phenyl-2-[[4-(piperidin-3-ylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxylic acid Openeye Name: 6-bromo-1-oxo-4-phenyl-2-[[4-(3-piperidylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxylic acid CAS Name: 6-bromo-1-oxo-2-[[4-[oxo-(3-piperidinylamino)methyl]phenyl]methyl]-4-phenyl-3-isoquinolinecarboxylic acid IUPAC Name: 6-bromo-1-oxo-4-phenyl-2-[[4-(piperidin-3-ylcarbamoyl)phenyl]methyl]isoquinoline-3-carboxylic acid Traditional Name: 6-bromo-1-keto-4-phenyl-2-[4-(3-piperidylcarbamoyl)benzyl]isoquinoline-3-carboxylic acid Formula: C29H26BrN3O4 MolecularWeight: 560.43844

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(CNC1)NC(=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

C1CC(CNC1)NC(=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/C29H26BrN3O4/c30-21-12-13-23-24(15-21)25(19-5-2-1-3-6-19)26(29(36)37)33(28(23)35)17-18-8-10-20(11-9-18)27(34)32-22-7-4-14-31-16-22/h1-3,5-6,8-13,15,22,31H,4,7,14,16-17H2,(H,32,34)(H,36,37)