4-[(2-ethanoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanylmethyl]-1-pyridin-4-yl-piperidine-4-carboxylic acid

Systemtic Name: 4-[(2-ethanoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanylmethyl]-1-pyridin-4-yl-piperidine-4-carboxylic acid Openeye Name: 4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanylmethyl]-1-(4-pyridyl)piperidine-4-carboxylic acid CAS Name: 4-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)thio]methyl]-1-pyridin-4-yl-4-piperidinecarboxylic acid IUPAC Name: 4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid Traditional Name: 4-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)thio]methyl]-1-(4-pyridyl)isonipecotic acid Formula: C23H27N3O3S MolecularWeight: 425.54378

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CCC2=C(C1)C=C(C=C2)SCC3(CCN(CC3)C4=CC=NC=C4)C(=O)O

Isomeric SMILES

CC(=O)N1CCC2=C(C1)C=C(C=C2)SCC3(CCN(CC3)C4=CC=NC=C4)C(=O)O

InChI

InChI=1S/C23H27N3O3S/c1-17(27)26-11-6-18-2-3-21(14-19(18)15-26)30-16-23(22(28)29)7-12-25(13-8-23)20-4-9-24-10-5-20/h2-5,9-10,14H,6-8,11-13,15-16H2,1H3,(H,28,29)