ethyl 4-[(3-hydroxypropyl)amino]-6-methoxyquinoline-3-carboxylate

• ChemBase ID: 189650
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: c1(c(c2c(nc1)ccc(c2)OC)NCCCO)C(=O)OCC
• Canonical SMILES: OCCCNc1c(cnc2c1cc(OC)cc2)C(=O)OCC
• InChI: InChI=1S/C16H20N2O4/c1-3-22-16(20)13-10-18-14-6-5-11(21-2)9-12(14)15(13)17-7-4-8-19/h5-6,9-10,19H,3-4,7-8H2,1-2H3,(H,17,18)
• InChIKey: VQNPEBYTPKIISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(3-hydroxypropyl)amino]-6-methoxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-[(3-hydroxypropyl)amino]-6-methoxyquinoline-3-carboxylate

Database IDs

• PubChem SID: 164245560
• PubChem CID: 1568513

CALCULATED PROPERTIES

• Acid pKa: 15.933136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8503629
• LogD (pH = 7.4): 1.7553861
• Log P: 1.82615
• Molar Refractivity: 84.5679 cm^3
• Polarizability: 33.000786 Å^3
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds