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

• ChemBase ID: 203698
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c12n(c(=O)nc(c1)N1Cc3c(CC1)cccc3)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(nc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H23N3O3/c1-28-20-11-16-8-10-26-19(18(16)12-21(20)29-2)13-22(24-23(26)27)25-9-7-15-5-3-4-6-17(15)14-25/h3-6,11-13H,7-10,14H2,1-2H3
• InChIKey: AUZDIEKLVOOHRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259608
• PubChem CID: 1766854

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.312495
• LogD (pH = 7.4): 2.3125074
• Log P: 2.3125076
• Molar Refractivity: 112.7558 cm^3
• Polarizability: 42.160595 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