7-(dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-c]quinolin-2-one

• ChemBase ID: 313051
• Molecular Formular: C23H21N5O3
• Molecular Mass: 415.44454
• Monoisotopic Mass: 415.16443956
• SMILES: c1(c(cc2c(c1)c1c(cn2)[nH]c(=O)n1[C@H](C)c1ccccn1)c1c(onc1C)C)OC
• Canonical SMILES: COc1cc2c(cc1c1c(C)noc1C)ncc1c2n(c(=O)[nH]1)[C@@H](c1ccccn1)C
• InChI: InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
• InChIKey: VUVUVNZRUGEAHB-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-c]quinolin-2-one
• IUPAC Traditional name: 7-(dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-(pyridin-2-yl)ethyl]-3H-imidazo[4,5-c]quinolin-2-one
• Synonyms: I-BET151 (GSK1210151A)

Database IDs

• CAS Number: 1300031-49-5

CALCULATED PROPERTIES

• Acid pKa: 12.291244
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6746838
• LogD (pH = 7.4): 2.6899283
• Log P: 2.6901312
• Molar Refractivity: 116.242 cm^3
• Polarizability: 45.7342 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Epigenetic Reader Domain

Product Information

• Salt Data: Free Base