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

• ChemBase ID: 226212
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C22H23N3O4/c1-14-22(27)25(18-7-5-4-6-17(18)23-14)13-21(26)24-9-8-15-10-19(28-2)20(29-3)11-16(15)12-24/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: GTAFYLDGAZDJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282122
• PubChem CID: 71692177

CALCULATED PROPERTIES

• Acid pKa: 15.217453
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6604173
• LogD (pH = 7.4): 1.660433
• Log P: 1.6604333
• Molar Refractivity: 110.6193 cm^3
• Polarizability: 41.35312 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds