methyl 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]benzoate

• ChemBase ID: 219011
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)Nc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H22N2O5/c1-25-17-10-13-7-8-22(12-15(13)11-18(17)26-2)20(24)21-16-6-4-5-14(9-16)19(23)27-3/h4-6,9-11H,7-8,12H2,1-3H3,(H,21,24)
• InChIKey: CPDPOFUMWXWRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]benzoate
• IUPAC Traditional name: methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate

Database IDs

• PubChem SID: 164274921
• PubChem CID: 4997667

CALCULATED PROPERTIES

• Acid pKa: 12.974459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7772589
• LogD (pH = 7.4): 2.7772577
• Log P: 2.7772589
• Molar Refractivity: 102.265 cm^3
• Polarizability: 38.36806 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds