4,4-dimethyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),9,11(16),12,14-pentaene-6,8-dione

• ChemBase ID: 186046
• Molecular Formular: C19H19NO2
• Molecular Mass: 293.35966
• Monoisotopic Mass: 293.14157885
• SMILES: c12c(n3c(cc1=O)c1c(CC3)cccc1)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(=O)cc1n2CCc2c1cccc2
• InChI: InChI=1S/C19H19NO2/c1-19(2)10-15-18(17(22)11-19)16(21)9-14-13-6-4-3-5-12(13)7-8-20(14)15/h3-6,9H,7-8,10-11H2,1-2H3
• InChIKey: ZAKCZMDGQGSCNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11(16),12,14-pentaene-6,8-dione
• IUPAC Traditional name: 4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11(16),12,14-pentaene-6,8-dione

Database IDs

• PubChem SID: 164241956
• PubChem CID: 929230

CALCULATED PROPERTIES

• Acid pKa: 19.801702
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0152788
• LogD (pH = 7.4): 3.0153627
• Log P: 3.015364
• Molar Refractivity: 89.1197 cm^3
• Polarizability: 32.872086 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds