2-hydroxy-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 200645
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: c12n(c(=O)nc(c1)O)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(O)nc1=O
• InChI: InChI=1S/C14H14N2O4/c1-19-11-5-8-3-4-16-10(7-13(17)15-14(16)18)9(8)6-12(11)20-2/h5-7H,3-4H2,1-2H3,(H,15,17,18)
• InChIKey: HLTDPZGESWXQLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 2-hydroxy-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

Database IDs

• PubChem SID: 164256555
• PubChem CID: 908572

CALCULATED PROPERTIES

• Acid pKa: 7.452735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.75352234
• LogD (pH = 7.4): 0.48298755
• Log P: 0.75833637
• Molar Refractivity: 73.1068 cm^3
• Polarizability: 27.208416 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds