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

• ChemBase ID: 194400
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)Cc1ccccc1
• Canonical SMILES: O=C1N2Cc3ccccc3C[C@H]2C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C18H16N2O2/c21-17-16-10-14-8-4-5-9-15(14)12-19(16)18(22)20(17)11-13-6-2-1-3-7-13/h1-9,16H,10-12H2/t16-/m0/s1
• InChIKey: GJCZJCSKVBWTPZ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250310
• PubChem CID: 7082904

CALCULATED PROPERTIES

• Acid pKa: 15.022803
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6979227
• LogD (pH = 7.4): 2.6979227
• Log P: 2.6979227
• Molar Refractivity: 83.1196 cm^3
• Polarizability: 31.921503 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds