7-methyl-4-[1-(2-methylpropyl)-2-oxo-1,2-dihydroquinolin-3-yl]-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase ID: 227693
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1c(=O)n(c2c(c1)cccc2)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)c(cc2c1cccc2)C1CC(=O)Oc2c1c(=O)[nH]c(c2)C)C
• InChI: InChI=1S/C22H22N2O4/c1-12(2)11-24-17-7-5-4-6-14(17)9-16(22(24)27)15-10-19(25)28-18-8-13(3)23-21(26)20(15)18/h4-9,12,15H,10-11H2,1-3H3,(H,23,26)
• InChIKey: ALNJRZPYJIAQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-[1-(2-methylpropyl)-2-oxo-1,2-dihydroquinolin-3-yl]-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC Traditional name: 7-methyl-4-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

Database IDs

• PubChem SID: 164283603
• PubChem CID: 71754816

CALCULATED PROPERTIES

• Acid pKa: -11.01191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46251234
• LogD (pH = 7.4): -0.40227357
• Log P: -2.9386265
• Molar Refractivity: 107.5298 cm^3
• Polarizability: 40.131535 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds