5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 228155
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: N1(C(=O)COc2c(=O)cc([nH]c2)C)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)COc1c[nH]c(cc1=O)C
• InChI: InChI=1S/C19H22N2O5/c1-12-6-15(22)18(9-20-12)26-11-19(23)21-5-4-13-7-16(24-2)17(25-3)8-14(13)10-21/h6-9H,4-5,10-11H2,1-3H3,(H,20,22)
• InChIKey: FNVMTFIARWYOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethoxy]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methyl-1H-pyridin-4-one

Database IDs

• PubChem SID: 164284065
• PubChem CID: 71755272

CALCULATED PROPERTIES

• Acid pKa: 9.373522
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.90918124
• LogD (pH = 7.4): 0.90486777
• Log P: 0.9092393
• Molar Refractivity: 98.7029 cm^3
• Polarizability: 36.82274 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds