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

• ChemBase ID: 214885
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: N1(C(=O)C(NC(=O)c2ccccc2)C(C)C)C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)C(C(C)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C24H30N2O4/c1-15(2)22(25-23(27)17-9-7-6-8-10-17)24(28)26-12-11-18-13-20(29-4)21(30-5)14-19(18)16(26)3/h6-10,13-16,22H,11-12H2,1-5H3,(H,25,27)
• InChIKey: HBVBFEKNBLSNDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270795
• PubChem CID: 16405550

CALCULATED PROPERTIES

• Acid pKa: 15.037687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4878082
• LogD (pH = 7.4): 3.4878085
• Log P: 3.4878085
• Molar Refractivity: 116.4902 cm^3
• Polarizability: 44.83922 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