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

• ChemBase ID: 197613
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)cccc1)C(=O)Nc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1NC(=O)C12CCC(C2(C)C)(c2c1nc1ccccc1n2)C
• InChI: InChI=1S/C24H25N3O/c1-15-9-5-6-10-16(15)27-21(28)24-14-13-23(4,22(24,2)3)19-20(24)26-18-12-8-7-11-17(18)25-19/h5-12H,13-14H2,1-4H3,(H,27,28)
• InChIKey: DHKHUMVXSHDOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12,15,15-trimethyl-N-(2-methylphenyl)-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-N-(2-methylphenyl)-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: 164253523
• PubChem CID: 3159354

CALCULATED PROPERTIES

• Acid pKa: 13.715457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.5153456
• LogD (pH = 7.4): 5.5153527
• Log P: 5.515353
• Molar Refractivity: 109.8922 cm^3
• Polarizability: 43.768433 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds