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

• ChemBase ID: 202499
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: c12n(c(=O)nc(c1)NC(CCc1ccccc1)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NC(CCc2ccccc2)C)nc1=O
• InChI: InChI=1S/C24H27N3O3/c1-16(9-10-17-7-5-4-6-8-17)25-23-15-20-19-14-22(30-3)21(29-2)13-18(19)11-12-27(20)24(28)26-23/h4-8,13-16H,9-12H2,1-3H3,(H,25,26,28)
• InChIKey: ZLHDVLCKEQYKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258409
• PubChem CID: 3756625

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1604264
• LogD (pH = 7.4): 3.1604476
• Log P: 3.1604478
• Molar Refractivity: 117.9263 cm^3
• Polarizability: 44.735466 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds