[5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxidanylidene-ethyl]benzimidazol-2-yl]methyl 1-pyridin-4-ylpiperidine-4-carboxylate

Systemtic Name: [5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxidanylidene-ethyl]benzimidazol-2-yl]methyl 1-pyridin-4-ylpiperidine-4-carboxylate Openeye Name: [5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxo-ethyl]benzimidazol-2-yl]methyl 1-(4-pyridyl)piperidine-4-carboxylate CAS Name: 1-pyridin-4-yl-4-piperidinecarboxylic acid [5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]-2-benzimidazolyl]methyl ester IUPAC Name: [5-carbamimidoyl-1-[2-(cyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl 1-pyridin-4-ylpiperidine-4-carboxylate Traditional Name: 1-(4-pyridyl)isonipecotic acid [5-amidino-1-[2-(cyclohexylamino)-2-keto-ethyl]benzimidazol-2-yl]methyl ester Formula: C28H35N7O3 MolecularWeight: 517.6226

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)NC(=O)CN2C3=C(C=C(C=C3)C(=N)N)N=C2COC(=O)C4CCN(CC4)C5=CC=NC=C5

Isomeric SMILES

C1CCC(CC1)NC(=O)CN2C3=C(C=C(C=C3)C(=N)N)N=C2COC(=O)C4CCN(CC4)C5=CC=NC=C5

InChI

InChI=1S/C28H35N7O3/c29-27(30)20-6-7-24-23(16-20)33-25(35(24)17-26(36)32-21-4-2-1-3-5-21)18-38-28(37)19-10-14-34(15-11-19)22-8-12-31-13-9-22/h6-9,12-13,16,19,21H,1-5,10-11,14-15,17-18H2,(H3,29,30)(H,32,36)