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

Systemtic Name: [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 5-nitro-2-[4-(phenylmethyl)piperidin-1-yl]benzoate Openeye Name: [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-oxo-ethyl] 2-(4-benzyl-1-piperidyl)-5-nitro-benzoate CAS Name: 5-nitro-2-[4-(phenylmethyl)-1-piperidinyl]benzoic acid [2-(2,5-dimethyl-1-phenethyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-phenethylpyrrol-3-yl)-2-oxoethyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate Traditional Name: 2-(4-benzylpiperidino)-5-nitro-benzoic acid [2-(2,5-dimethyl-1-phenethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C35H37N3O5 MolecularWeight: 579.68538

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCC2=CC=CC=C2)C)C(=O)COC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCC(CC4)CC5=CC=CC=C5

Isomeric SMILES

CC1=CC(=C(N1CCC2=CC=CC=C2)C)C(=O)COC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCC(CC4)CC5=CC=CC=C5

InChI

InChI=1S/C35H37N3O5/c1-25-21-31(26(2)37(25)20-17-27-9-5-3-6-10-27)34(39)24-43-35(40)32-23-30(38(41)42)13-14-33(32)36-18-15-29(16-19-36)22-28-11-7-4-8-12-28/h3-14,21,23,29H,15-20,22,24H2,1-2H3