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

• ChemBase ID: 225975
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: n1c(c(=O)[nH]c2c1cccc2)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCc1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C22H23N3O4/c1-28-19-11-14-9-10-25(13-15(14)12-20(19)29-2)21(26)8-7-18-22(27)24-17-6-4-3-5-16(17)23-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,27)
• InChIKey: ATXDYIXTHPEALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281885
• PubChem CID: 71691969

CALCULATED PROPERTIES

• Acid pKa: 11.544692
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1432076
• LogD (pH = 7.4): 2.1432166
• Log P: 2.1432467
• Molar Refractivity: 112.3121 cm^3
• Polarizability: 41.35425 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds