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

• ChemBase ID: 185822
• Molecular Formular: C26H30N2O5
• Molecular Mass: 450.5268
• Monoisotopic Mass: 450.21547207
• SMILES: C12=C(Nc3c(N(C1c1cc(c(c(c1)OC)OC)OC)C(=O)C)cccc3)CC(CC2=O)(C)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1C2=C(Nc3c(N1C(=O)C)cccc3)CC(CC2=O)(C)C
• InChI: InChI=1S/C26H30N2O5/c1-15(29)28-19-10-8-7-9-17(19)27-18-13-26(2,3)14-20(30)23(18)24(28)16-11-21(31-4)25(33-6)22(12-16)32-5/h7-12,24,27H,13-14H2,1-6H3
• InChIKey: PEMIHEQZQFRLGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241732
• PubChem CID: 2863937

CALCULATED PROPERTIES

• Acid pKa: 12.571995
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7269905
• LogD (pH = 7.4): 2.7269878
• Log P: 2.7269907
• Molar Refractivity: 127.923 cm^3
• Polarizability: 48.44325 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds