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

• ChemBase ID: 202834
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c12n(c(=O)nc(c1)N1CC(CCC1)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(nc1=O)N1CCCC(C1)C
• InChI: InChI=1S/C20H25N3O3/c1-13-5-4-7-22(12-13)19-11-16-15-10-18(26-3)17(25-2)9-14(15)6-8-23(16)20(24)21-19/h9-11,13H,4-8,12H2,1-3H3
• InChIKey: JFBHPPWJKWDECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258744
• PubChem CID: 3819719

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.763473
• LogD (pH = 7.4): 1.7634847
• Log P: 1.7634848
• Molar Refractivity: 101.4472 cm^3
• Polarizability: 38.178776 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds