2-[2-oxo-2-(2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 61159
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1c2c(C(CC1(C)C)C)cccc2
• Canonical SMILES: CC1CC(C)(C)N(c2c1cccc2)C(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C22H22N2O3/c1-14-12-22(2,3)24(18-11-7-6-8-15(14)18)19(25)13-23-20(26)16-9-4-5-10-17(16)21(23)27/h4-11,14H,12-13H2,1-3H3
• InChIKey: KDDHBJICVBONAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-2-(2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-oxo-2-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-[2-Oxo-2-(2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl)ethyl]-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD01956583
• PubChem SID: 162026900
• PubChem CID: 2880983

CALCULATED PROPERTIES

• Acid pKa: 10.984849
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.162077
• LogD (pH = 7.4): 3.1619656
• Log P: 3.1620784
• Molar Refractivity: 103.2055 cm^3
• Polarizability: 38.91914 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false