2,5-dimethyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one

• ChemBase ID: 193807
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: c12C3(N(C(=O)C(CC3)C)CCCc2c2c([nH]1)cccc2)C
• Canonical SMILES: CC1CCC2(N(C1=O)CCCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H22N2O/c1-12-9-10-18(2)16-14(7-5-11-20(18)17(12)21)13-6-3-4-8-15(13)19-16/h3-4,6,8,12,19H,5,7,9-11H2,1-2H3
• InChIKey: PIQARLQHRWXSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraen-6-one
• IUPAC Traditional name: 2,5-dimethyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraen-6-one

Database IDs

• PubChem SID: 164249717
• PubChem CID: 622534

CALCULATED PROPERTIES

• Acid pKa: 15.23405
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1996572
• LogD (pH = 7.4): 3.1996589
• Log P: 3.1996589
• Molar Refractivity: 84.1257 cm^3
• Polarizability: 33.72854 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds