3-hydroxy-2-[(3-hydroxy-1,6-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)(2,3,4-trimethoxyphenyl)methyl]-1,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 228175
• Molecular Formular: C24H28N2O7
• Molecular Mass: 456.48832
• Monoisotopic Mass: 456.18965125
• SMILES: c1(C(c2n(c(cc(=O)c2O)C)C)c2c(c(c(cc2)OC)OC)OC)n(c(cc(=O)c1O)C)C
• Canonical SMILES: COc1c(OC)c(OC)ccc1C(c1c(O)c(=O)cc(n1C)C)c1c(O)c(=O)cc(n1C)C
• InChI: InChI=1S/C24H28N2O7/c1-12-10-15(27)21(29)19(25(12)3)18(20-22(30)16(28)11-13(2)26(20)4)14-8-9-17(31-5)24(33-7)23(14)32-6/h8-11,18,29-30H,1-7H3
• InChIKey: KNKWDSHVJFHWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[(3-hydroxy-1,6-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)(2,3,4-trimethoxyphenyl)methyl]-1,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-hydroxy-2-[(3-hydroxy-1,6-dimethyl-4-oxopyridin-2-yl)(2,3,4-trimethoxyphenyl)methyl]-1,6-dimethylpyridin-4-one

Database IDs

• PubChem SID: 164284085
• PubChem CID: 71755291

CALCULATED PROPERTIES

• Acid pKa: 10.819331
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.9431705
• LogD (pH = 7.4): 1.9430087
• Log P: 1.9431739
• Molar Refractivity: 130.3336 cm^3
• Polarizability: 46.79088 Å^3
• Polar Surface Area: 108.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds