(3E,11aS)-3-[(4-methylphenyl)methylidene]-1H,2H,3H,4H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione

• ChemBase ID: 208433
• Molecular Formular: C20H18N2O2
• Molecular Mass: 318.36912
• Monoisotopic Mass: 318.13682783
• SMILES: N12C(=O)/C(=C\c3ccc(cc3)C)/NC(=O)[C@@H]1Cc1c(C2)cccc1
• Canonical SMILES: O=C1N/C(=C/c2ccc(cc2)C)/C(=O)N2[C@H]1Cc1ccccc1C2
• InChI: InChI=1S/C20H18N2O2/c1-13-6-8-14(9-7-13)10-17-20(24)22-12-16-5-3-2-4-15(16)11-18(22)19(23)21-17/h2-10,18H,11-12H2,1H3,(H,21,23)/b17-10+/t18-/m0/s1
• InChIKey: JRJXEAWUHRZMMV-LTXFRBGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E,11aS)-3-[(4-methylphenyl)methylidene]-1H,2H,3H,4H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione
• IUPAC Traditional name: (3E,11aS)-3-[(4-methylphenyl)methylidene]-2H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione

Database IDs

• PubChem SID: 164264343
• PubChem CID: 11876291

CALCULATED PROPERTIES

• Acid pKa: 11.7716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6305697
• LogD (pH = 7.4): 2.6305556
• Log P: 2.630572
• Molar Refractivity: 93.8938 cm^3
• Polarizability: 35.362198 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds