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

• ChemBase ID: 223899
• Molecular Formular: C21H26N4O5
• Molecular Mass: 414.45494
• Monoisotopic Mass: 414.19031995
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1cc2c(OCO2)cc1)C(=O)NCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCNC(=O)N1CCc2c(C1c1ccc3c(c1)OCO3)[nH]cn2
• InChI: InChI=1S/C21H26N4O5/c1-28-18(26)5-3-2-4-9-22-21(27)25-10-8-15-19(24-12-23-15)20(25)14-6-7-16-17(11-14)30-13-29-16/h6-7,11-12,20H,2-5,8-10,13H2,1H3,(H,22,27)(H,23,24)
• InChIKey: HFBJAIZEWSLBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279809
• PubChem CID: 49652580

CALCULATED PROPERTIES

• Acid pKa: 12.116524
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7735054
• LogD (pH = 7.4): 1.3290381
• Log P: 1.3490728
• Molar Refractivity: 107.5692 cm^3
• Polarizability: 41.89983 Å^3
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds