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

• ChemBase ID: 198709
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: c12n(c(=O)nc(c1)OC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C15H16N2O4/c1-19-12-6-9-4-5-17-11(10(9)7-13(12)20-2)8-14(21-3)16-15(17)18/h6-8H,4-5H2,1-3H3
• InChIKey: NUNJFBVAELPRFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254619
• PubChem CID: 907825

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8711638
• LogD (pH = 7.4): 0.8711638
• Log P: 0.8711638
• Molar Refractivity: 77.858 cm^3
• Polarizability: 29.28483 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds