methyl 3-{[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoate

• ChemBase ID: 221853
• Molecular Formular: C22H20N4O5
• Molecular Mass: 420.418
• Monoisotopic Mass: 420.14336976
• SMILES: N1(C(=O)Nc2cc(C(=O)OC)ccc2)C(c2c(nc[nH]2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N1CCc2c(C1c1ccc3c(c1)OCO3)[nH]cn2
• InChI: InChI=1S/C22H20N4O5/c1-29-21(27)14-3-2-4-15(9-14)25-22(28)26-8-7-16-19(24-11-23-16)20(26)13-5-6-17-18(10-13)31-12-30-17/h2-6,9-11,20H,7-8,12H2,1H3,(H,23,24)(H,25,28)
• InChIKey: YDBCGNDDHHQXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 3-[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]benzoate

Database IDs

• PubChem SID: 164277763
• PubChem CID: 42648913

CALCULATED PROPERTIES

• Acid pKa: 12.05392
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7558631
• LogD (pH = 7.4): 2.3113937
• Log P: 2.3314295
• Molar Refractivity: 111.6428 cm^3
• Polarizability: 42.231045 Å^3
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds