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

• ChemBase ID: 191800
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: C12=C(Nc3c(N(C1c1cc(c(cc1)O)OC)C(=O)CC)cccc3)CC(CC2=O)(C)C
• Canonical SMILES: CCC(=O)N1C(c2ccc(c(c2)OC)O)C2=C(Nc3c1cccc3)CC(CC2=O)(C)C
• InChI: InChI=1S/C25H28N2O4/c1-5-22(30)27-18-9-7-6-8-16(18)26-17-13-25(2,3)14-20(29)23(17)24(27)15-10-11-19(28)21(12-15)31-4/h6-12,24,26,28H,5,13-14H2,1-4H3
• InChIKey: RFEPXJNMYOFJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247710
• PubChem CID: 3130506

CALCULATED PROPERTIES

• Acid pKa: 9.9184265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4392872
• LogD (pH = 7.4): 3.437998
• Log P: 3.4393039
• Molar Refractivity: 121.6044 cm^3
• Polarizability: 45.846123 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds