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

• ChemBase ID: 209898
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: N12C(=O)/C(=C\c3cc(OC)ccc3)/NC(=O)[C@@H]1Cc1c(C2)cccc1
• Canonical SMILES: COc1cccc(c1)/C=C\1/NC(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C20H18N2O3/c1-25-16-8-4-5-13(9-16)10-17-20(24)22-12-15-7-3-2-6-14(15)11-18(22)19(23)21-17/h2-10,18H,11-12H2,1H3,(H,21,23)/b17-10+/t18-/m0/s1
• InChIKey: CTPDHJIBKLKSRK-LTXFRBGYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265808
• PubChem CID: 11876419

CALCULATED PROPERTIES

• Acid pKa: 11.77074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.959477
• LogD (pH = 7.4): 1.959463
• Log P: 1.9594795
• Molar Refractivity: 95.3158 cm^3
• Polarizability: 36.113155 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds