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

• ChemBase ID: 192407
• Molecular Formular: C32H36N2O6
• Molecular Mass: 544.63804
• Monoisotopic Mass: 544.25733688
• SMILES: C12=C(Nc3c(N(C1c1cc(c(c(c1)OC)OC)OC)C(=O)CCCCC)cccc3)CC(c1occc1)CC2=O
• Canonical SMILES: CCCCCC(=O)N1C(c2cc(OC)c(c(c2)OC)OC)C2=C(Nc3c1cccc3)CC(CC2=O)c1ccco1
• InChI: InChI=1S/C32H36N2O6/c1-5-6-7-14-29(36)34-24-12-9-8-11-22(24)33-23-16-20(26-13-10-15-40-26)17-25(35)30(23)31(34)21-18-27(37-2)32(39-4)28(19-21)38-3/h8-13,15,18-20,31,33H,5-7,14,16-17H2,1-4H3
• InChIKey: ZSQUSLALPQALPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(furan-2-yl)-9-hexanoyl-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-(furan-2-yl)-9-hexanoyl-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: 164248317
• PubChem CID: 3453459

CALCULATED PROPERTIES

• Acid pKa: 12.567408
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7456348
• LogD (pH = 7.4): 3.7456346
• Log P: 4.5772824
• Molar Refractivity: 154.4407 cm^3
• Polarizability: 58.58487 Å^3
• Polar Surface Area: 90.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds