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

• ChemBase ID: 205300
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: c12n(c(=O)nc(c1)Oc1ccccc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Oc2ccccc2)nc1=O
• InChI: InChI=1S/C20H18N2O4/c1-24-17-10-13-8-9-22-16(15(13)11-18(17)25-2)12-19(21-20(22)23)26-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3
• InChIKey: OSXAHCXDVWLSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261210
• PubChem CID: 1772632

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5621889
• LogD (pH = 7.4): 2.5621889
• Log P: 2.5621889
• Molar Refractivity: 97.3667 cm^3
• Polarizability: 36.988564 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds