14-(4-methoxyphenyl)-10-(pyridin-3-yl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-12-one

• ChemBase ID: 192589
• Molecular Formular: C25H23N3O2
• Molecular Mass: 397.46902
• Monoisotopic Mass: 397.17902699
• SMILES: C12=C(Nc3c(NC1c1cnccc1)cccc3)CC(CC2=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccnc1
• InChI: InChI=1S/C25H23N3O2/c1-30-19-10-8-16(9-11-19)18-13-22-24(23(29)14-18)25(17-5-4-12-26-15-17)28-21-7-3-2-6-20(21)27-22/h2-12,15,18,25,27-28H,13-14H2,1H3
• InChIKey: LGOYQBBPCORYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(4-methoxyphenyl)-10-(pyridin-3-yl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-(4-methoxyphenyl)-10-(pyridin-3-yl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one

Database IDs

• PubChem SID: 164248499
• PubChem CID: 2879155

CALCULATED PROPERTIES

• Acid pKa: 12.33945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.964908
• LogD (pH = 7.4): 3.0285227
• Log P: 3.0294194
• Molar Refractivity: 120.6745 cm^3
• Polarizability: 44.680054 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds