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

• ChemBase ID: 210286
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: c12n(c(=O)nc(c1)OCC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCOc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C16H18N2O4/c1-4-22-15-9-12-11-8-14(21-3)13(20-2)7-10(11)5-6-18(12)16(19)17-15/h7-9H,4-6H2,1-3H3
• InChIKey: DGMNVEWLVVAEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266196
• PubChem CID: 1790984

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2279717
• LogD (pH = 7.4): 1.2279717
• Log P: 1.2279717
• Molar Refractivity: 82.6066 cm^3
• Polarizability: 31.118742 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds