5,7-dimethyl-1H,2H,3H,3aH,4H,9H,9aH-pyrrolo[3,4-g]isoquinoline-1,3-dione

• ChemBase ID: 182975
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: N1C(=O)C2C(C1=O)Cc1c(C2)c(nc(c1)C)C
• Canonical SMILES: O=C1NC(=O)C2C1Cc1cc(C)nc(c1C2)C
• InChI: InChI=1S/C13H14N2O2/c1-6-3-8-4-10-11(13(17)15-12(10)16)5-9(8)7(2)14-6/h3,10-11H,4-5H2,1-2H3,(H,15,16,17)
• InChIKey: KJHGTHCAKSRFTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-1H,2H,3H,3aH,4H,9H,9aH-pyrrolo[3,4-g]isoquinoline-1,3-dione
• IUPAC Traditional name: 5,7-dimethyl-2H,3aH,4H,9H,9aH-pyrrolo[3,4-g]isoquinoline-1,3-dione

Database IDs

• PubChem SID: 164238885
• PubChem CID: 3733025

CALCULATED PROPERTIES

• Acid pKa: 10.417324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5332594
• LogD (pH = 7.4): 0.28573388
• Log P: 0.32106838
• Molar Refractivity: 61.7905 cm^3
• Polarizability: 23.845083 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds