3-ethyl 6-methyl 4-[(2-hydroxypropyl)amino]quinoline-3,6-dicarboxylate

• ChemBase ID: 190910
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: c1(c(c2cc(C(=O)OC)ccc2nc1)NCC(O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1NCC(O)C)cc(cc2)C(=O)OC
• InChI: InChI=1S/C17H20N2O5/c1-4-24-17(22)13-9-18-14-6-5-11(16(21)23-3)7-12(14)15(13)19-8-10(2)20/h5-7,9-10,20H,4,8H2,1-3H3,(H,18,19)
• InChIKey: PDXMOIJFDASSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl 6-methyl 4-[(2-hydroxypropyl)amino]quinoline-3,6-dicarboxylate
• IUPAC Traditional name: 3-ethyl 6-methyl 4-[(2-hydroxypropyl)amino]quinoline-3,6-dicarboxylate

Database IDs

• PubChem SID: 164246820
• PubChem CID: 2791876

CALCULATED PROPERTIES

• Acid pKa: 15.282701
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7692857
• LogD (pH = 7.4): 2.3269398
• Log P: 2.3439136
• Molar Refractivity: 89.6834 cm^3
• Polarizability: 34.919647 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds