N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-(propan-2-yl)pyridine-3-carboxamide

• ChemBase ID: 201392
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN(C(=O)c1cnccc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN(C(=O)c1cccnc1)C(C)C
• InChI: InChI=1S/C20H21N3O3/c1-13(2)23(20(25)14-5-4-8-21-11-14)12-16-9-15-10-17(26-3)6-7-18(15)22-19(16)24/h4-11,13H,12H2,1-3H3,(H,22,24)
• InChIKey: XXJFHFGJUCFSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-(propan-2-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-N-isopropylpyridine-3-carboxamide

Database IDs

• PubChem SID: 164257302
• PubChem CID: 1427846

CALCULATED PROPERTIES

• Acid pKa: 11.381582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8373287
• LogD (pH = 7.4): 2.8421898
• Log P: 2.8422976
• Molar Refractivity: 99.2318 cm^3
• Polarizability: 38.953896 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds