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

• ChemBase ID: 185714
• Molecular Formular: C29H36N2O5
• Molecular Mass: 492.60654
• Monoisotopic Mass: 492.26242226
• SMILES: C12=C(Nc3c(N(C1c1cc(c(c(c1)OC)OC)OC)C(=O)CCCC)cccc3)CC(CC2=O)(C)C
• Canonical SMILES: CCCCC(=O)N1C(c2cc(OC)c(c(c2)OC)OC)C2=C(Nc3c1cccc3)CC(CC2=O)(C)C
• InChI: InChI=1S/C29H36N2O5/c1-7-8-13-25(33)31-21-12-10-9-11-19(21)30-20-16-29(2,3)17-22(32)26(20)27(31)18-14-23(34-4)28(36-6)24(15-18)35-5/h9-12,14-15,27,30H,7-8,13,16-17H2,1-6H3
• InChIKey: IKDWRBVICZIYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14,14-dimethyl-9-pentanoyl-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-pentanoyl-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: 164241624
• PubChem CID: 3850603

CALCULATED PROPERTIES

• Acid pKa: 12.568893
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2882464
• LogD (pH = 7.4): 3.2882462
• Log P: 4.3166637
• Molar Refractivity: 141.7519 cm^3
• Polarizability: 53.963066 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers 10:1
• Classification: Derivatives & analogs of Natural Compounds