methyl 4-[4-[(4-azanylcyclohexyl)carbamoyl]-2-(pyridin-3-ylcarbonylamino)phenyl]-1,4-diazepane-1-carboxylate

Systemtic Name: methyl 4-[4-[(4-azanylcyclohexyl)carbamoyl]-2-(pyridin-3-ylcarbonylamino)phenyl]-1,4-diazepane-1-carboxylate Openeye Name: methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[4-[[(4-aminocyclohexyl)amino]-oxomethyl]-2-[[oxo(3-pyridinyl)methyl]amino]phenyl]-1,4-diazepane-1-carboxylic acid methyl ester IUPAC Name: methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-nicotinamido-phenyl]-1,4-diazepane-1-carboxylic acid methyl ester Formula: C26H34N6O4 MolecularWeight: 494.58596

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NC3CCC(CC3)N)NC(=O)C4=CN=CC=C4

Isomeric SMILES

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NC3CCC(CC3)N)NC(=O)C4=CN=CC=C4

InChI

InChI=1S/C26H34N6O4/c1-36-26(35)32-13-3-12-31(14-15-32)23-10-5-18(24(33)29-21-8-6-20(27)7-9-21)16-22(23)30-25(34)19-4-2-11-28-17-19/h2,4-5,10-11,16-17,20-21H,3,6-9,12-15,27H2,1H3,(H,29,33)(H,30,34)