2-(2-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}acetamido)acetic acid

• ChemBase ID: 223500
• Molecular Formular: C22H21N3O6
• Molecular Mass: 423.41864
• Monoisotopic Mass: 423.14303541
• SMILES: c1(cc(nc2c1cccc2)c1cc(c(cc1)OC)OC)C(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nc2ccccc2c(c1)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C22H21N3O6/c1-30-18-8-7-13(9-19(18)31-2)17-10-15(14-5-3-4-6-16(14)25-17)22(29)24-11-20(26)23-12-21(27)28/h3-10H,11-12H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)
• InChIKey: IUXMAMKMUBYZER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{[2-(3,4-dimethoxyphenyl)quinolin-4-yl]formamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164279410
• PubChem CID: 49652270

CALCULATED PROPERTIES

• Acid pKa: 3.701042
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.5215475
• LogD (pH = 7.4): -2.017274
• Log P: 1.1468947
• Molar Refractivity: 110.5331 cm^3
• Polarizability: 44.85012 Å^3
• Polar Surface Area: 126.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds