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

Systemtic Name: ethyl 4-[(2-ethanoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanylmethyl]-1-pyridin-4-yl-piperidine-4-carboxylate Openeye Name: ethyl 4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanylmethyl]-1-(4-pyridyl)piperidine-4-carboxylate CAS Name: 4-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)thio]methyl]-1-pyridin-4-yl-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanylmethyl]-1-pyridin-4-ylpiperidine-4-carboxylate Traditional Name: 4-[[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)thio]methyl]-1-(4-pyridyl)isonipecotic acid ethyl ester Formula: C25H31N3O3S MolecularWeight: 453.59694

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCN(CC1)C2=CC=NC=C2)CSC3=CC4=C(CCN(C4)C(=O)C)C=C3

Isomeric SMILES

CCOC(=O)C1(CCN(CC1)C2=CC=NC=C2)CSC3=CC4=C(CCN(C4)C(=O)C)C=C3

InChI

InChI=1S/C25H31N3O3S/c1-3-31-24(30)25(9-14-27(15-10-25)22-6-11-26-12-7-22)18-32-23-5-4-20-8-13-28(19(2)29)17-21(20)16-23/h4-7,11-12,16H,3,8-10,13-15,17-18H2,1-2H3