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

• ChemBase ID: 194679
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c12n(c(=O)nc(c1)NC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CNc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C15H17N3O3/c1-16-14-8-11-10-7-13(21-3)12(20-2)6-9(10)4-5-18(11)15(19)17-14/h6-8H,4-5H2,1-3H3,(H,16,17,19)
• InChIKey: MAXOTOADGQFTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250589
• PubChem CID: 906893

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28615752
• LogD (pH = 7.4): 0.28616968
• Log P: 0.28616983
• Molar Refractivity: 79.5389 cm^3
• Polarizability: 29.714985 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds