5-hexyl-2,5,9-triazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),11,13-tetraene-4,8-dione

• ChemBase ID: 196053
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c12c(c(=O)[nH]c3c([nH]2)cccc3)CN(C1=O)CCCCCC
• Canonical SMILES: CCCCCCN1Cc2c(C1=O)[nH]c1c([nH]c2=O)cccc1
• InChI: InChI=1S/C17H21N3O2/c1-2-3-4-7-10-20-11-12-15(17(20)22)18-13-8-5-6-9-14(13)19-16(12)21/h5-6,8-9,18H,2-4,7,10-11H2,1H3,(H,19,21)
• InChIKey: RYPGVCWQYDQMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hexyl-2,5,9-triazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),11,13-tetraene-4,8-dione
• IUPAC Traditional name: 5-hexyl-2,5,9-triazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),11,13-tetraene-4,8-dione

Database IDs

• PubChem SID: 164251963
• PubChem CID: 1799961

CALCULATED PROPERTIES

• Acid pKa: 10.860312
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8225814
• LogD (pH = 7.4): 1.8224452
• Log P: 1.8225882
• Molar Refractivity: 89.3459 cm^3
• Polarizability: 32.429077 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds