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

• ChemBase ID: 201100
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c12n(c(=O)nc(c1)OCCN(C)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(OCCN(C)C)nc1=O
• InChI: InChI=1S/C18H23N3O4/c1-20(2)7-8-25-17-11-14-13-10-16(24-4)15(23-3)9-12(13)5-6-21(14)18(22)19-17/h9-11H,5-8H2,1-4H3
• InChIKey: MQBDGMCVQNVRFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257010
• PubChem CID: 908724

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9296213
• LogD (pH = 7.4): -0.16840786
• Log P: 0.8898083
• Molar Refractivity: 95.8771 cm^3
• Polarizability: 36.319233 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds