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

• ChemBase ID: 210852
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c12n(c(=O)nc(c1)NCC(C)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NCC(C)C)nc1=O
• InChI: InChI=1S/C18H23N3O3/c1-11(2)10-19-17-9-14-13-8-16(24-4)15(23-3)7-12(13)5-6-21(14)18(22)20-17/h7-9,11H,5-6,10H2,1-4H3,(H,19,20,22)
• InChIKey: DUSYOFHPZYERID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266762
• PubChem CID: 1794366

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5304556
• LogD (pH = 7.4): 1.5304728
• Log P: 1.530473
• Molar Refractivity: 93.2831 cm^3
• Polarizability: 35.22562 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds