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

Systemtic Name: methyl 4-[4-[(4-azanylcyclohexyl)carbamoyl]-2-(pyridin-4-ylcarbonylamino)phenyl]-1,4-diazepane-1-carboxylate Openeye Name: methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-4-carbonylamino)phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[4-[[(4-aminocyclohexyl)amino]-oxomethyl]-2-[[oxo(pyridin-4-yl)methyl]amino]phenyl]-1,4-diazepane-1-carboxylic acid methyl ester IUPAC Name: methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-4-carbonylamino)phenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-isonicotinamido-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=CC=NC=C4

Isomeric SMILES

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

InChI

InChI=1S/C26H34N6O4/c1-36-26(35)32-14-2-13-31(15-16-32)23-8-3-19(25(34)29-21-6-4-20(27)5-7-21)17-22(23)30-24(33)18-9-11-28-12-10-18/h3,8-12,17,20-21H,2,4-7,13-16,27H2,1H3,(H,29,34)(H,30,33)