methyl (2R)-2-{[6-(propan-2-yl)-2-(pyridin-3-yl)quinolin-4-yl]formamido}propanoate

• ChemBase ID: 222128
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(C(=O)N[C@@H](C(=O)OC)C)c2c(nc(c1)c1cnccc1)ccc(c2)C(C)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1cc(nc2c1cc(cc2)C(C)C)c1cccnc1)C
• InChI: InChI=1S/C22H23N3O3/c1-13(2)15-7-8-19-17(10-15)18(21(26)24-14(3)22(27)28-4)11-20(25-19)16-6-5-9-23-12-16/h5-14H,1-4H3,(H,24,26)/t14-/m1/s1
• InChIKey: RNGDEWWRBYQWRX-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{[6-(propan-2-yl)-2-(pyridin-3-yl)quinolin-4-yl]formamido}propanoate
• IUPAC Traditional name: methyl (2R)-2-{[6-isopropyl-2-(pyridin-3-yl)quinolin-4-yl]formamido}propanoate

Database IDs

• PubChem SID: 164278038
• PubChem CID: 39377681

CALCULATED PROPERTIES

• Acid pKa: 15.351926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4346693
• LogD (pH = 7.4): 3.4579637
• Log P: 3.4582708
• Molar Refractivity: 106.1001 cm^3
• Polarizability: 43.430943 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds