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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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