N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(pyridin-2-yl)quinoline-4-carboxamide

• ChemBase ID: 222555
• Molecular Formular: C25H23N3O3
• Molecular Mass: 413.46842
• Monoisotopic Mass: 413.17394161
• SMILES: c1(cc(nc2c1cccc2)c1ncccc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cc(nc3c2cccc3)c2ccccn2)ccc1OC
• InChI: InChI=1S/C25H23N3O3/c1-30-23-11-10-17(15-24(23)31-2)12-14-27-25(29)19-16-22(21-9-5-6-13-26-21)28-20-8-4-3-7-18(19)20/h3-11,13,15-16H,12,14H2,1-2H3,(H,27,29)
• InChIKey: NLEXROIAAUMNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(pyridin-2-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(pyridin-2-yl)quinoline-4-carboxamide

Database IDs

• PubChem SID: 164278465
• PubChem CID: 16432877

CALCULATED PROPERTIES

• Acid pKa: 15.156221
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.103054
• LogD (pH = 7.4): 4.104247
• Log P: 4.1042624
• Molar Refractivity: 118.4837 cm^3
• Polarizability: 48.20061 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds