3-methylbutyl 4-cyano-4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-sulfanyl-butanoate

Systemtic Name: 3-methylbutyl 4-cyano-4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-sulfanyl-butanoate Openeye Name: isopentyl 4-cyano-4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-sulfanyl-butanoate CAS Name: 4-cyano-4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-mercaptobutanoic acid 3-methylbutyl ester IUPAC Name: 3-methylbutyl 4-cyano-4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-sulfanylbutanoate Traditional Name: 4-cyano-4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-4-mercapto-butyric acid isoamyl ester Formula: C21H28N2O4S MolecularWeight: 404.52302

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCOC(=O)CCC(C#N)(C1=NCCC2=CC(=C(C=C21)OC)OC)S

Isomeric SMILES

CC(C)CCOC(=O)CCC(C#N)(C1=NCCC2=CC(=C(C=C21)OC)OC)S

InChI

InChI=1S/C21H28N2O4S/c1-14(2)7-10-27-19(24)5-8-21(28,13-22)20-16-12-18(26-4)17(25-3)11-15(16)6-9-23-20/h11-12,14,28H,5-10H2,1-4H3