12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide

• ChemBase ID: 197831
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)cccc1)C(=O)N
• Canonical SMILES: NC(=O)C12CCC(C2(C)C)(c2c1nc1ccccc1n2)C
• InChI: InChI=1S/C17H19N3O/c1-15(2)16(3)8-9-17(15,14(18)21)13-12(16)19-10-6-4-5-7-11(10)20-13/h4-7H,8-9H2,1-3H3,(H2,18,21)
• InChIKey: UMGZEKHDECVMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.0^2,^1^1.0^4,^9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide
• IUPAC Traditional name: 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.0^2,^1^1.0^4,^9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide

Database IDs

• PubChem SID: 164253741
• PubChem CID: 2947641

CALCULATED PROPERTIES

• Log P: 2.7606874
• Molar Refractivity: 78.3959 cm^3
• Polarizability: 32.38705 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.954196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7606795
• LogD (pH = 7.4): 2.760687

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds