[(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] 5-nitro-2-[4-(phenylmethyl)piperidin-1-yl]benzoate

Systemtic Name: [(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] 5-nitro-2-[4-(phenylmethyl)piperidin-1-yl]benzoate Openeye Name: [(E)-4-amino-3-cyano-2-oxo-pent-3-enyl] 2-(4-benzyl-1-piperidyl)-5-nitro-benzoate CAS Name: 5-nitro-2-[4-(phenylmethyl)-1-piperidinyl]benzoic acid [(E)-4-amino-3-cyano-2-oxopent-3-enyl] ester IUPAC Name: [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate Traditional Name: 2-(4-benzylpiperidino)-5-nitro-benzoic acid [(E)-4-amino-3-cyano-2-keto-pent-3-enyl] ester Formula: C25H26N4O5 MolecularWeight: 462.49774

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C(C#N)C(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCC(CC2)CC3=CC=CC=C3)N

Isomeric SMILES

C/C(=C(/C#N)\C(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCC(CC2)CC3=CC=CC=C3)/N

InChI

InChI=1S/C25H26N4O5/c1-17(27)22(15-26)24(30)16-34-25(31)21-14-20(29(32)33)7-8-23(21)28-11-9-19(10-12-28)13-18-5-3-2-4-6-18/h2-8,14,19H,9-13,16,27H2,1H3/b22-17+