[2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 3-nitro-4-piperidin-1-yl-benzoate

Systemtic Name: [2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 3-nitro-4-piperidin-1-yl-benzoate Openeye Name: [2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-oxo-ethyl] 3-nitro-4-(1-piperidyl)benzoate CAS Name: 3-nitro-4-(1-piperidinyl)benzoic acid [2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate Traditional Name: 3-nitro-4-piperidino-benzoic acid [2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C26H27N3O5 MolecularWeight: 461.50968

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)COC(=O)C3=CC(=C(C=C3)N4CCCCC4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)COC(=O)C3=CC(=C(C=C3)N4CCCCC4)[N+](=O)[O-]

InChI

InChI=1S/C26H27N3O5/c1-18-15-22(19(2)28(18)21-9-5-3-6-10-21)25(30)17-34-26(31)20-11-12-23(24(16-20)29(32)33)27-13-7-4-8-14-27/h3,5-6,9-12,15-16H,4,7-8,13-14,17H2,1-2H3