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

• ChemBase ID: 185760
• Molecular Formular: C27H32N2O5
• Molecular Mass: 464.55338
• Monoisotopic Mass: 464.23112213
• SMILES: C12=C(Nc3c(N(C1c1cc(c(c(c1)OC)OC)OC)C(=O)CC)cccc3)CC(CC2=O)(C)C
• Canonical SMILES: CCC(=O)N1C(c2cc(OC)c(c(c2)OC)OC)C2=C(Nc3c1cccc3)CC(CC2=O)(C)C
• InChI: InChI=1S/C27H32N2O5/c1-7-23(31)29-19-11-9-8-10-17(19)28-18-14-27(2,3)15-20(30)24(18)25(29)16-12-21(32-4)26(34-6)22(13-16)33-5/h8-13,25,28H,7,14-15H2,1-6H3
• InChIKey: GYIBCSJATVPADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14,14-dimethyl-9-propanoyl-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: 14,14-dimethyl-9-propanoyl-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: 164241670
• PubChem CID: 2868169

CALCULATED PROPERTIES

• Acid pKa: 12.569135
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4275265
• LogD (pH = 7.4): 3.4275236
• Log P: 3.4275265
• Molar Refractivity: 132.5499 cm^3
• Polarizability: 50.28271 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds