[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 5-nitro-2-[(phenylmethyl)amino]benzoate

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 5-nitro-2-[(phenylmethyl)amino]benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 2-(benzylamino)-5-nitro-benzoate CAS Name: 5-nitro-2-[(phenylmethyl)amino]benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate Traditional Name: 2-(benzylamino)-5-nitro-benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C25H23N3O5 MolecularWeight: 445.46722

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])NCC4=CC=CC=C4

Isomeric SMILES

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])NCC4=CC=CC=C4

InChI

InChI=1S/C25H23N3O5/c29-24(27-13-12-19-8-4-5-9-20(19)16-27)17-33-25(30)22-14-21(28(31)32)10-11-23(22)26-15-18-6-2-1-3-7-18/h1-11,14,26H,12-13,15-17H2