[1-oxidanylidene-1-(4-phenylpiperazin-1-yl)propan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: [1-oxidanylidene-1-(4-phenylpiperazin-1-yl)propan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: [1-methyl-2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [1-oxo-1-(4-phenyl-1-piperazinyl)propan-2-yl] ester IUPAC Name: [1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-esyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [2-keto-1-methyl-2-(4-phenylpiperazino)ethyl] ester Formula: C25H31N3O5S MolecularWeight: 485.59574

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)N1CC2=CC=CC=C2CC1C(=O)OC(C)C(=O)N3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CCS(=O)(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)OC(C)C(=O)N3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C25H31N3O5S/c1-3-34(31,32)28-18-21-10-8-7-9-20(21)17-23(28)25(30)33-19(2)24(29)27-15-13-26(14-16-27)22-11-5-4-6-12-22/h4-12,19,23H,3,13-18H2,1-2H3/t19?,23-/m0/s1