13-cyclohexyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 189720
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: C1(=O)N(C(=O)C2N1Cc1c(C2)c2c([nH]1)cccc2)C1CCCCC1
• Canonical SMILES: O=C1N2Cc3[nH]c4c(c3CC2C(=O)N1C1CCCCC1)cccc4
• InChI: InChI=1S/C19H21N3O2/c23-18-17-10-14-13-8-4-5-9-15(13)20-16(14)11-21(17)19(24)22(18)12-6-2-1-3-7-12/h4-5,8-9,12,17,20H,1-3,6-7,10-11H2
• InChIKey: JMQVIZOVQCCONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-cyclohexyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: 13-cyclohexyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164245630
• PubChem CID: 3729254

CALCULATED PROPERTIES

• Acid pKa: 14.744376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7914832
• LogD (pH = 7.4): 2.7914832
• Log P: 2.7914832
• Molar Refractivity: 90.4852 cm^3
• Polarizability: 36.01139 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds