(phenylmethyl) (3S)-7-oxidanyl-3-(4-phenylpiperazin-1-yl)carbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: (phenylmethyl) (3S)-7-oxidanyl-3-(4-phenylpiperazin-1-yl)carbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: benzyl (3S)-7-hydroxy-3-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: (3S)-7-hydroxy-3-[oxo-(4-phenyl-1-piperazinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl (3S)-7-hydroxy-3-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: (3S)-7-hydroxy-3-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid benzyl ester Formula: C28H29N3O4 MolecularWeight: 471.54756

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=C2)C(=O)C3CC4=C(CN3C(=O)OCC5=CC=CC=C5)C=C(C=C4)O

Isomeric SMILES

C1CN(CCN1C2=CC=CC=C2)C(=O)[C@@H]3CC4=C(CN3C(=O)OCC5=CC=CC=C5)C=C(C=C4)O

InChI

InChI=1S/C28H29N3O4/c32-25-12-11-22-18-26(27(33)30-15-13-29(14-16-30)24-9-5-2-6-10-24)31(19-23(22)17-25)28(34)35-20-21-7-3-1-4-8-21/h1-12,17,26,32H,13-16,18-20H2/t26-/m0/s1