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

• ChemBase ID: 191597
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c1(c2n(c3c(c1=O)C(=O)CC(C3)(C)C)CCc1c2cccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c2c3ccccc3CCn2c2c(c1=O)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C22H23NO4/c1-4-27-21(26)18-19-14-8-6-5-7-13(14)9-10-23(19)15-11-22(2,3)12-16(24)17(15)20(18)25/h5-8H,4,9-12H2,1-3H3
• InChIKey: QEADVQMSENHFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247507
• PubChem CID: 4324466

CALCULATED PROPERTIES

• Acid pKa: 19.779299
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3386168
• LogD (pH = 7.4): 3.338642
• Log P: 3.3386424
• Molar Refractivity: 104.7117 cm^3
• Polarizability: 39.163227 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds