1,3-dimethyl 5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamido]benzene-1,3-dicarboxylate

• ChemBase ID: 214191
• Molecular Formular: C23H26N2O7
• Molecular Mass: 442.46174
• Monoisotopic Mass: 442.17400118
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
• Canonical SMILES: COC(=O)c1cc(NC(=O)CN2CCc3c(C2)cc(c(c3)OC)OC)cc(c1)C(=O)OC
• InChI: InChI=1S/C23H26N2O7/c1-29-19-10-14-5-6-25(12-17(14)11-20(19)30-2)13-21(26)24-18-8-15(22(27)31-3)7-16(9-18)23(28)32-4/h7-11H,5-6,12-13H2,1-4H3,(H,24,26)
• InChIKey: NWBXUUGLXXUTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamido]benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamido]benzene-1,3-dicarboxylate

Database IDs

• PubChem SID: 164270101
• PubChem CID: 4869624

CALCULATED PROPERTIES

• Acid pKa: 12.845779
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0828125
• LogD (pH = 7.4): 2.5476747
• Log P: 2.5584278
• Molar Refractivity: 119.2492 cm^3
• Polarizability: 44.976665 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds