N-(2-methoxyphenyl)-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: 195993
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)cccc1)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)C12CCC(C2(C)C)(c2c1nc1ccccc1n2)C
• InChI: InChI=1S/C24H25N3O2/c1-22(2)23(3)13-14-24(22,21(28)27-17-11-7-8-12-18(17)29-4)20-19(23)25-15-9-5-6-10-16(15)26-20/h5-12H,13-14H2,1-4H3,(H,27,28)
• InChIKey: OUQBEFBPZPPCCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-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: N-(2-methoxyphenyl)-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: 164251903
• PubChem CID: 3159355

CALCULATED PROPERTIES

• Acid pKa: 12.067211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8442526
• LogD (pH = 7.4): 4.8442516
• Log P: 4.8442607
• Molar Refractivity: 111.3142 cm^3
• Polarizability: 44.49556 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds