1-[(3-bromophenyl)-isoquinolin-6-yl-methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[(3-bromophenyl)-isoquinolin-6-yl-methyl]piperidine-3-carboxylic acid Openeye Name: 1-[(3-bromophenyl)-(6-isoquinolyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[(3-bromophenyl)-(6-isoquinolinyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[(3-bromophenyl)-isoquinolin-6-ylmethyl]piperidine-3-carboxylic acid Traditional Name: 1-[(3-bromophenyl)-(6-isoquinolyl)methyl]nipecotic acid Formula: C22H21BrN2O2 MolecularWeight: 425.31834

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(C2=CC(=CC=C2)Br)C3=CC4=C(C=C3)C=NC=C4)C(=O)O

Isomeric SMILES

C1CC(CN(C1)C(C2=CC(=CC=C2)Br)C3=CC4=C(C=C3)C=NC=C4)C(=O)O

InChI

InChI=1S/C22H21BrN2O2/c23-20-5-1-3-16(12-20)21(25-10-2-4-19(14-25)22(26)27)17-6-7-18-13-24-9-8-15(18)11-17/h1,3,5-9,11-13,19,21H,2,4,10,14H2,(H,26,27)