2-(3,5-dimethylpiperidin-1-yl)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 210829
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12n(c(=O)nc(c1)N1CC(CC(C1)C)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(nc1=O)N1CC(C)CC(C1)C
• InChI: InChI=1S/C21H27N3O3/c1-13-7-14(2)12-23(11-13)20-10-17-16-9-19(27-4)18(26-3)8-15(16)5-6-24(17)21(25)22-20/h8-10,13-14H,5-7,11-12H2,1-4H3
• InChIKey: BEGKMPLCRGDXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylpiperidin-1-yl)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 2-(3,5-dimethylpiperidin-1-yl)-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

Database IDs

• PubChem SID: 164266739
• PubChem CID: 4837081

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.128444
• LogD (pH = 7.4): 2.1284575
• Log P: 2.1284578
• Molar Refractivity: 105.9188 cm^3
• Polarizability: 40.01784 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds