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

• ChemBase ID: 210169
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: c12n(c(=O)nc(c1)Oc1ccc(C(=O)CCC)cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCC(=O)c1ccc(cc1)Oc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C24H24N2O5/c1-4-5-20(27)15-6-8-17(9-7-15)31-23-14-19-18-13-22(30-3)21(29-2)12-16(18)10-11-26(19)24(28)25-23/h6-9,12-14H,4-5,10-11H2,1-3H3
• InChIKey: MXEOILSUDJFODP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266079
• PubChem CID: 1790114

CALCULATED PROPERTIES

• Acid pKa: 17.41426
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.264941
• LogD (pH = 7.4): 3.264941
• Log P: 3.264941
• Molar Refractivity: 116.9974 cm^3
• Polarizability: 44.410175 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds