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

• ChemBase ID: 189111
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(C(=O)N2C(C1=O)Cc1c([nH]c3c1cccc3)C2)CCCC
• Canonical SMILES: CCCCN1C(=O)C2N(C1=O)Cc1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C17H19N3O2/c1-2-3-8-19-16(21)15-9-12-11-6-4-5-7-13(11)18-14(12)10-20(15)17(19)22/h4-7,15,18H,2-3,8-10H2,1H3
• InChIKey: IMVRTWAAJBWKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-butyl-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-butyl-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: 164245021
• PubChem CID: 3622815

CALCULATED PROPERTIES

• Acid pKa: 14.749308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3161118
• LogD (pH = 7.4): 2.3161118
• Log P: 2.3161118
• Molar Refractivity: 83.3446 cm^3
• Polarizability: 33.0564 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds