(phenylmethyl) (3S)-3-[(2-methyl-5-nitro-phenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: (phenylmethyl) (3S)-3-[(2-methyl-5-nitro-phenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: benzyl (3S)-3-[(2-methyl-5-nitro-phenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: (3S)-3-[(2-methyl-5-nitroanilino)-oxomethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl (3S)-3-[(2-methyl-5-nitrophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: (3S)-3-[(2-methyl-5-nitro-phenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid benzyl ester Formula: C25H23N3O5 MolecularWeight: 445.46722

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)C2CC3=CC=CC=C3CN2C(=O)OCC4=CC=CC=C4

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)[C@@H]2CC3=CC=CC=C3CN2C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C25H23N3O5/c1-17-11-12-21(28(31)32)14-22(17)26-24(29)23-13-19-9-5-6-10-20(19)15-27(23)25(30)33-16-18-7-3-2-4-8-18/h2-12,14,23H,13,15-16H2,1H3,(H,26,29)/t23-/m0/s1