14,14-dimethyl-9-(2-methylpropanoyl)-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraen-12-one

• ChemBase ID: 185675
• Molecular Formular: C28H34N2O5
• Molecular Mass: 478.57996
• Monoisotopic Mass: 478.2467722
• SMILES: N1(C(C2=C(Nc3c1cccc3)CC(CC2=O)(C)C)c1cc(c(c(c1)OC)OC)OC)C(=O)C(C)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1C2=C(Nc3c(N1C(=O)C(C)C)cccc3)CC(CC2=O)(C)C
• InChI: InChI=1S/C28H34N2O5/c1-16(2)27(32)30-20-11-9-8-10-18(20)29-19-14-28(3,4)15-21(31)24(19)25(30)17-12-22(33-5)26(35-7)23(13-17)34-6/h8-13,16,25,29H,14-15H2,1-7H3
• InChIKey: CWRHJPQXJULNQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14,14-dimethyl-9-(2-methylpropanoyl)-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-12-one
• IUPAC Traditional name: 14,14-dimethyl-9-(2-methylpropanoyl)-10-(3,4,5-trimethoxyphenyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-12-one

Database IDs

• PubChem SID: 164241585
• PubChem CID: 2874649

CALCULATED PROPERTIES

• Acid pKa: 12.566278
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9705126
• LogD (pH = 7.4): 3.97051
• Log P: 3.9705129
• Molar Refractivity: 137.1244 cm^3
• Polarizability: 52.122643 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds