4-(3-chlorophenyl)-5-(1,4-diazepan-1-ylcarbonyl)-2,6-dimethyl-pyridine-3-carboxylic acid

Systemtic Name: 4-(3-chlorophenyl)-5-(1,4-diazepan-1-ylcarbonyl)-2,6-dimethyl-pyridine-3-carboxylic acid Openeye Name: 4-(3-chlorophenyl)-5-(1,4-diazepane-1-carbonyl)-2,6-dimethyl-pyridine-3-carboxylic acid CAS Name: 4-(3-chlorophenyl)-5-[1,4-diazepan-1-yl(oxo)methyl]-2,6-dimethyl-3-pyridinecarboxylic acid IUPAC Name: 4-(3-chlorophenyl)-5-(1,4-diazepane-1-carbonyl)-2,6-dimethylpyridine-3-carboxylic acid Traditional Name: 4-(3-chlorophenyl)-5-(1,4-diazepane-1-carbonyl)-2,6-dimethyl-nicotinic acid Formula: C20H22ClN3O3 MolecularWeight: 387.85998

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C(=N1)C)C(=O)N2CCCNCC2)C3=CC(=CC=C3)Cl)C(=O)O

Isomeric SMILES

CC1=C(C(=C(C(=N1)C)C(=O)N2CCCNCC2)C3=CC(=CC=C3)Cl)C(=O)O

InChI

InChI=1S/C20H22ClN3O3/c1-12-16(19(25)24-9-4-7-22-8-10-24)18(14-5-3-6-15(21)11-14)17(20(26)27)13(2)23-12/h3,5-6,11,22H,4,7-10H2,1-2H3,(H,26,27)