2-{[3-(1H-imidazol-1-yl)propyl]amino}-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 202192
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c12n(c(=O)nc(c1)NCCCn1cncc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NCCCn2cncc2)nc1=O
• InChI: InChI=1S/C20H23N5O3/c1-27-17-10-14-4-8-25-16(15(14)11-18(17)28-2)12-19(23-20(25)26)22-5-3-7-24-9-6-21-13-24/h6,9-13H,3-5,7-8H2,1-2H3,(H,22,23,26)
• InChIKey: UQJSNWNNKNMUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258102
• PubChem CID: 4554092

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2797913
• LogD (pH = 7.4): 0.18439099
• Log P: 0.2530565
• Molar Refractivity: 106.3448 cm^3
• Polarizability: 39.728886 Å^3
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds