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

• ChemBase ID: 192915
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)c1ccccc1
• Canonical SMILES: O=C1N2Cc3ccccc3C[C@H]2C(=O)N1c1ccccc1
• InChI: InChI=1S/C17H14N2O2/c20-16-15-10-12-6-4-5-7-13(12)11-18(15)17(21)19(16)14-8-2-1-3-9-14/h1-9,15H,10-11H2/t15-/m0/s1
• InChIKey: YNILCWBUULIDTP-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248825
• PubChem CID: 7082110

CALCULATED PROPERTIES

• Acid pKa: 13.131551
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.631408
• LogD (pH = 7.4): 2.6314073
• Log P: 2.631408
• Molar Refractivity: 78.2846 cm^3
• Polarizability: 30.063837 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds