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

• ChemBase ID: 188607
• Molecular Formular: C34H38N2O5
• Molecular Mass: 554.67592
• Monoisotopic Mass: 554.27807233
• SMILES: C12=C(Nc3c(N(C1c1cc(c(c(c1)OC)OC)OC)C(=O)CCCCC)cccc3)CC(CC2=O)c1ccccc1
• Canonical SMILES: CCCCCC(=O)N1C(c2cc(OC)c(c(c2)OC)OC)C2=C(Nc3c1cccc3)CC(CC2=O)c1ccccc1
• InChI: InChI=1S/C34H38N2O5/c1-5-6-8-17-31(38)36-27-16-12-11-15-25(27)35-26-18-23(22-13-9-7-10-14-22)19-28(37)32(26)33(36)24-20-29(39-2)34(41-4)30(21-24)40-3/h7,9-16,20-21,23,33,35H,5-6,8,17-19H2,1-4H3
• InChIKey: RSJHOOMZERZSPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hexanoyl-14-phenyl-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-hexanoyl-14-phenyl-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: 164244517
• PubChem CID: 3717712

CALCULATED PROPERTIES

• Acid pKa: 12.568151
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.6345096
• LogD (pH = 7.4): 4.634509
• Log P: 5.5949893
• Molar Refractivity: 161.9728 cm^3
• Polarizability: 61.71513 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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