2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-[(4-ethoxyphenyl)carbamoyl]propanoic acid

• ChemBase ID: 215092
• Molecular Formular: C24H28N2O6
• Molecular Mass: 440.48892
• Monoisotopic Mass: 440.19473663
• SMILES: C1(=NCCc2c1cc(c(c2)OC)OC)CC(C(=O)O)CC(=O)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)CC(C(=O)O)CC1=NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C24H28N2O6/c1-4-32-18-7-5-17(6-8-18)26-23(27)13-16(24(28)29)11-20-19-14-22(31-3)21(30-2)12-15(19)9-10-25-20/h5-8,12,14,16H,4,9-11,13H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: BUUDZFQRYMVMEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-[(4-ethoxyphenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-[(4-ethoxyphenyl)carbamoyl]propanoic acid

Database IDs

• PubChem SID: 164271002
• PubChem CID: 16405732

CALCULATED PROPERTIES

• Acid pKa: 3.6081824
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.3038753
• LogD (pH = 7.4): -0.62452924
• Log P: 0.35301083
• Molar Refractivity: 120.8739 cm^3
• Polarizability: 45.701935 Å^3
• Polar Surface Area: 106.45 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds