2-methyl-2-{4-[2-oxo-9-(quinolin-3-yl)-1H,2H,4H-[1,3]oxazino[5,4-c]quinolin-1-yl]phenyl}propanenitrile

• ChemBase ID: 313073
• Molecular Formular: C30H22N4O2
• Molecular Mass: 470.52128
• Monoisotopic Mass: 470.17427596
• SMILES: c1cc(cc2c1ncc1c2N(C(=O)OC1)c1ccc(cc1)C(C#N)(C)C)c1cnc2c(c1)cccc2
• Canonical SMILES: N#CC(c1ccc(cc1)N1C(=O)OCc2c1c1cc(ccc1nc2)c1cnc2c(c1)cccc2)(C)C
• InChI: InChI=1S/C30H22N4O2/c1-30(2,18-31)23-8-10-24(11-9-23)34-28-22(17-36-29(34)35)16-33-27-12-7-19(14-25(27)28)21-13-20-5-3-4-6-26(20)32-15-21/h3-16H,17H2,1-2H3
• InChIKey: DPLMXAYKJZOTKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-{4-[2-oxo-9-(quinolin-3-yl)-1H,2H,4H-[1,3]oxazino[5,4-c]quinolin-1-yl]phenyl}propanenitrile
• IUPAC Traditional name: 2-methyl-2-{4-[2-oxo-9-(quinolin-3-yl)-4H-[1,3]oxazino[5,4-c]quinolin-1-yl]phenyl}propanenitrile
• Synonyms: ETP-46464

Database IDs

• CAS Number: 1345675-02-6

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.842447
• LogD (pH = 7.4): 5.8604975
• Log P: 5.8607316
• Molar Refractivity: 136.3339 cm^3
• Polarizability: 56.248653 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: mTOR

Product Information

• Salt Data: Free Base