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

• ChemBase ID: 207977
• Molecular Formular: C22H20N2O5
• Molecular Mass: 392.4046
• Monoisotopic Mass: 392.13722175
• SMILES: c12n(c(=O)nc(c1)Oc1ccc(C(=O)C)cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Oc2ccc(cc2)C(=O)C)nc1=O
• InChI: InChI=1S/C22H20N2O5/c1-13(25)14-4-6-16(7-5-14)29-21-12-18-17-11-20(28-3)19(27-2)10-15(17)8-9-24(18)22(26)23-21/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: GIIQIOPQYONHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263887
• PubChem CID: 1782051

CALCULATED PROPERTIES

• Acid pKa: 16.177065
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1198363
• LogD (pH = 7.4): 2.1198363
• Log P: 2.1198363
• Molar Refractivity: 107.7695 cm^3
• Polarizability: 40.73532 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds