(10aS)-2-(4-acetylphenyl)-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

• ChemBase ID: 192861
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C19H16N2O3/c1-12(22)13-6-8-16(9-7-13)21-18(23)17-10-14-4-2-3-5-15(14)11-20(17)19(21)24/h2-9,17H,10-11H2,1H3/t17-/m0/s1
• InChIKey: FTMZRHJESZBIQR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10aS)-2-(4-acetylphenyl)-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione
• IUPAC Traditional name: (10aS)-2-(4-acetylphenyl)-5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

Database IDs

• PubChem SID: 164248771
• PubChem CID: 7082087

CALCULATED PROPERTIES

• Acid pKa: 13.129705
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1890554
• LogD (pH = 7.4): 2.1890547
• Log P: 2.1890554
• Molar Refractivity: 88.6874 cm^3
• Polarizability: 33.804058 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds