methyl 4-[2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-amido]benzoate

• ChemBase ID: 225346
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COCCn1cc(C(=O)Nc2ccc(cc2)C(=O)OC)c2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N2O5/c1-27-12-11-23-13-18(16-5-3-4-6-17(16)20(23)25)19(24)22-15-9-7-14(8-10-15)21(26)28-2/h3-10,13H,11-12H2,1-2H3,(H,22,24)
• InChIKey: MNTHBCUEWSTFAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(2-methoxyethyl)-1-oxo-1,2-dihydroisoquinoline-4-amido]benzoate
• IUPAC Traditional name: methyl 4-[2-(2-methoxyethyl)-1-oxoisoquinoline-4-amido]benzoate

Database IDs

• PubChem SID: 164281256
• PubChem CID: 56763555

CALCULATED PROPERTIES

• Acid pKa: 13.049464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4297962
• LogD (pH = 7.4): 2.4297955
• Log P: 2.4297965
• Molar Refractivity: 105.6778 cm^3
• Polarizability: 39.23134 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds