[2-(cycloheptylamino)-2-oxidanylidene-ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate

Systemtic Name: [2-(cycloheptylamino)-2-oxidanylidene-ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate Openeye Name: [2-(cycloheptylamino)-2-oxo-ethyl] 4-[(3S)-3-methyl-1-piperidyl]-3-nitro-benzoate CAS Name: 4-[(3S)-3-methyl-1-piperidinyl]-3-nitrobenzoic acid [2-(cycloheptylamino)-2-oxoethyl] ester IUPAC Name: [2-(cycloheptylamino)-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate Traditional Name: 4-[(3S)-3-methylpiperidino]-3-nitro-benzoic acid [2-(cycloheptylamino)-2-keto-ethyl] ester Formula: C22H31N3O5 MolecularWeight: 417.49864

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H31N3O5/c1-16-7-6-12-24(14-16)19-11-10-17(13-20(19)25(28)29)22(27)30-15-21(26)23-18-8-4-2-3-5-9-18/h10-11,13,16,18H,2-9,12,14-15H2,1H3,(H,23,26)/t16-/m0/s1