N-[1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide

• ChemBase ID: 214354
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: N1(C(=O)C(NC(=O)c2ccccc2)C(C)C)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C(C(C)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C23H28N2O4/c1-15(2)21(24-22(26)16-8-6-5-7-9-16)23(27)25-11-10-17-12-19(28-3)20(29-4)13-18(17)14-25/h5-9,12-13,15,21H,10-11,14H2,1-4H3,(H,24,26)
• InChIKey: WTYPTXUWHKPHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
• IUPAC Traditional name: N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide

Database IDs

• PubChem SID: 164270264
• PubChem CID: 4869866

CALCULATED PROPERTIES

• Acid pKa: 15.037695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0712333
• LogD (pH = 7.4): 3.0712335
• Log P: 3.0712335
• Molar Refractivity: 112.0714 cm^3
• Polarizability: 42.999607 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds