(9bS)-N-(2-methoxyphenyl)-5-oxo-9b-phenyl-1H,2H,3H,5H,9bH-imidazolidino[2,1-a]isoindole-1-carboxamide

• ChemBase ID: 188930
• Molecular Formular: C24H21N3O3
• Molecular Mass: 399.44184
• Monoisotopic Mass: 399.15829155
• SMILES: [C@@]12(N(C(=O)c3c2cccc3)CCN1C(=O)Nc1c(OC)cccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCN2[C@]1(c1ccccc1)c1ccccc1C2=O
• InChI: InChI=1S/C24H21N3O3/c1-30-21-14-8-7-13-20(21)25-23(29)27-16-15-26-22(28)18-11-5-6-12-19(18)24(26,27)17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,25,29)/t24-/m0/s1
• InChIKey: CDOIHCXCQYHZLR-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9bS)-N-(2-methoxyphenyl)-5-oxo-9b-phenyl-1H,2H,3H,5H,9bH-imidazolidino[2,1-a]isoindole-1-carboxamide
• IUPAC Traditional name: (9bS)-N-(2-methoxyphenyl)-5-oxo-9b-phenyl-2H,3H-imidazolidino[2,1-a]isoindole-1-carboxamide

Database IDs

• PubChem SID: 164244840
• PubChem CID: 1080306

CALCULATED PROPERTIES

• Acid pKa: 11.739901
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.131165
• LogD (pH = 7.4): 4.1311464
• Log P: 4.1311655
• Molar Refractivity: 114.8585 cm^3
• Polarizability: 43.092934 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds