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

• ChemBase ID: 189043
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: N1(C(=O)N2C(C1=O)Cc1c([nH]c3c1cccc3)C2)CCC
• Canonical SMILES: CCCN1C(=O)C2N(C1=O)Cc1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C16H17N3O2/c1-2-7-18-15(20)14-8-11-10-5-3-4-6-12(10)17-13(11)9-19(14)16(18)21/h3-6,14,17H,2,7-9H2,1H3
• InChIKey: HHJKRVIEZDZUTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-propyl-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-propyl-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: 164244953
• PubChem CID: 3575291

CALCULATED PROPERTIES

• Acid pKa: 14.749321
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.871543
• LogD (pH = 7.4): 1.871543
• Log P: 1.871543
• Molar Refractivity: 78.7436 cm^3
• Polarizability: 31.213854 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds