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

• ChemBase ID: 210460
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: c12n(c(=O)nc(c1)Oc1ncccc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Oc2ccccn2)nc1=O
• InChI: InChI=1S/C19H17N3O4/c1-24-15-9-12-6-8-22-14(13(12)10-16(15)25-2)11-18(21-19(22)23)26-17-5-3-4-7-20-17/h3-5,7,9-11H,6,8H2,1-2H3
• InChIKey: WAHAFRQNFFTHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266370
• PubChem CID: 4836689

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.933817
• LogD (pH = 7.4): 1.9389087
• Log P: 1.938974
• Molar Refractivity: 95.5233 cm^3
• Polarizability: 36.11255 Å^3
• Polar Surface Area: 73.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds