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

• ChemBase ID: 212005
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: N12C(=O)/C(=C\c3c(cc(cc3)OC)OC)/NC(=O)[C@@H]1Cc1c(C2)cccc1
• Canonical SMILES: COc1cc(OC)ccc1/C=C\1/NC(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C21H20N2O4/c1-26-16-8-7-14(19(11-16)27-2)9-17-21(25)23-12-15-6-4-3-5-13(15)10-18(23)20(24)22-17/h3-9,11,18H,10,12H2,1-2H3,(H,22,24)/b17-9+/t18-/m0/s1
• InChIKey: HNXFGEZELAWBJN-GONKEYIRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267915
• PubChem CID: 11876668

CALCULATED PROPERTIES

• Acid pKa: 11.762005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8018057
• LogD (pH = 7.4): 1.8017914
• Log P: 1.8018082
• Molar Refractivity: 101.779 cm^3
• Polarizability: 38.638237 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds