[(3S,4S)-3-(1-methylpyrrol-2-yl)-2-phenethyl-3,4-dihydro-1H-isoquinolin-4-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [(3S,4S)-3-(1-methylpyrrol-2-yl)-2-phenethyl-3,4-dihydro-1H-isoquinolin-4-yl]methyl 4-methylbenzenesulfonate Openeye Name: [(3S,4S)-3-(1-methylpyrrol-2-yl)-2-phenethyl-3,4-dihydro-1H-isoquinolin-4-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(3S,4S)-3-(1-methyl-2-pyrrolyl)-2-phenethyl-3,4-dihydro-1H-isoquinolin-4-yl]methyl ester IUPAC Name: [(3S,4S)-3-(1-methylpyrrol-2-yl)-2-phenethyl-3,4-dihydro-1H-isoquinolin-4-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(3S,4S)-3-(1-methylpyrrol-2-yl)-2-phenethyl-3,4-dihydro-1H-isoquinolin-4-yl]methyl ester Formula: C30H32N2O3S MolecularWeight: 500.65168

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2C(N(CC3=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(CC3=CC=CC=C23)CCC4=CC=CC=C4)C5=CC=CN5C

InChI

InChI=1S/C30H32N2O3S/c1-23-14-16-26(17-15-23)36(33,34)35-22-28-27-12-7-6-11-25(27)21-32(20-18-24-9-4-3-5-10-24)30(28)29-13-8-19-31(29)2/h3-17,19,28,30H,18,20-22H2,1-2H3/t28-,30-/m0/s1