[(3S,4S)-3-(1-methylpyrrol-2-yl)-1-oxidanylidene-2-phenethyl-3,4-dihydroisoquinolin-4-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [(3S,4S)-3-(1-methylpyrrol-2-yl)-1-oxidanylidene-2-phenethyl-3,4-dihydroisoquinolin-4-yl]methyl 4-methylbenzenesulfonate Openeye Name: [(3S,4S)-3-(1-methylpyrrol-2-yl)-1-oxo-2-phenethyl-3,4-dihydroisoquinolin-4-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(3S,4S)-3-(1-methyl-2-pyrrolyl)-1-oxo-2-phenethyl-3,4-dihydroisoquinolin-4-yl]methyl ester IUPAC Name: [(3S,4S)-3-(1-methylpyrrol-2-yl)-1-oxo-2-phenethyl-3,4-dihydroisoquinolin-4-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(3S,4S)-1-keto-3-(1-methylpyrrol-2-yl)-2-phenethyl-3,4-dihydroisoquinolin-4-yl]methyl ester Formula: C30H30N2O4S MolecularWeight: 514.6352

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2C(N(C(=O)C3=CC=CC=C23)CCC4=CC=CC=C4)C5=CC=CN5C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@H](N(C(=O)C3=CC=CC=C23)CCC4=CC=CC=C4)C5=CC=CN5C

InChI

InChI=1S/C30H30N2O4S/c1-22-14-16-24(17-15-22)37(34,35)36-21-27-25-11-6-7-12-26(25)30(33)32(20-18-23-9-4-3-5-10-23)29(27)28-13-8-19-31(28)2/h3-17,19,27,29H,18,20-21H2,1-2H3/t27-,29-/m0/s1