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

• ChemBase ID: 214653
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: N1(C(=O)Cn2c(=O)cccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C18H20N2O4/c1-23-15-9-13-6-8-20(11-14(13)10-16(15)24-2)18(22)12-19-7-4-3-5-17(19)21/h3-5,7,9-10H,6,8,11-12H2,1-2H3
• InChIKey: NOFPMGWDFVQQRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270563
• PubChem CID: 4968013

CALCULATED PROPERTIES

• Acid pKa: 16.244993
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8079499
• LogD (pH = 7.4): 0.8079499
• Log P: 0.8079499
• Molar Refractivity: 91.4908 cm^3
• Polarizability: 34.26971 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds