9-acetyl-14,14-dimethyl-10-(1-methyl-1H-pyrrol-2-yl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-12-one

• ChemBase ID: 185793
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C12=C(Nc3c(N(C1c1n(ccc1)C)C(=O)C)cccc3)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C(c1cccn1C)N(C(=O)C)c1c(N2)cccc1
• InChI: InChI=1S/C22H25N3O2/c1-14(26)25-17-9-6-5-8-15(17)23-16-12-22(2,3)13-19(27)20(16)21(25)18-10-7-11-24(18)4/h5-11,21,23H,12-13H2,1-4H3
• InChIKey: INPMKGYYZKWCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-acetyl-14,14-dimethyl-10-(1-methyl-1H-pyrrol-2-yl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one
• IUPAC Traditional name: 9-acetyl-14,14-dimethyl-10-(1-methylpyrrol-2-yl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one

Database IDs

• PubChem SID: 164241703
• PubChem CID: 2863891

CALCULATED PROPERTIES

• Acid pKa: 12.796462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.974655
• LogD (pH = 7.4): 0.9746549
• Log P: 2.4235659
• Molar Refractivity: 108.0664 cm^3
• Polarizability: 40.349598 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds