6-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}hexanoic acid

• ChemBase ID: 223973
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(cc(nc2c1cccc2)c1ncccc1)C(=O)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNC(=O)c1cc(nc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C21H21N3O3/c25-20(26)11-2-1-6-13-23-21(27)16-14-19(18-10-5-7-12-22-18)24-17-9-4-3-8-15(16)17/h3-5,7-10,12,14H,1-2,6,11,13H2,(H,23,27)(H,25,26)
• InChIKey: UMULYIAHRAOELY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}hexanoic acid
• IUPAC Traditional name: 6-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}hexanoic acid

Database IDs

• PubChem SID: 164279883
• PubChem CID: 49652632

CALCULATED PROPERTIES

• Acid pKa: 4.260608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0137107
• LogD (pH = 7.4): 0.2909211
• Log P: 3.0630426
• Molar Refractivity: 100.9307 cm^3
• Polarizability: 41.41276 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds