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

Systemtic Name: 2-[2-[(2-ethanoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanyl]ethyl]-1-pyridin-4-yl-piperidine-4-carboxylic acid Openeye Name: 2-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanyl]ethyl]-1-(4-pyridyl)piperidine-4-carboxylic acid CAS Name: 2-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)thio]ethyl]-1-pyridin-4-yl-4-piperidinecarboxylic acid IUPAC Name: 2-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanyl]ethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid Traditional Name: 2-[2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)thio]ethyl]-1-(4-pyridyl)isonipecotic acid Formula: C24H29N3O3S MolecularWeight: 439.57036

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CCC2=C(C1)C=C(C=C2)SCCC3CC(CCN3C4=CC=NC=C4)C(=O)O

Isomeric SMILES

CC(=O)N1CCC2=C(C1)C=C(C=C2)SCCC3CC(CCN3C4=CC=NC=C4)C(=O)O

InChI

InChI=1S/C24H29N3O3S/c1-17(28)26-11-6-18-2-3-23(15-20(18)16-26)31-13-8-22-14-19(24(29)30)7-12-27(22)21-4-9-25-10-5-21/h2-5,9-10,15,19,22H,6-8,11-14,16H2,1H3,(H,29,30)