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

• ChemBase ID: 191323
• Molecular Formular: C27H32N2O3
• Molecular Mass: 432.55458
• Monoisotopic Mass: 432.24129289
• SMILES: C12=C(Nc3c(N(C1c1cc(O)ccc1)C(=O)CCCCC)cccc3)CC(CC2=O)(C)C
• Canonical SMILES: CCCCCC(=O)N1c2ccccc2NC2=C(C1c1cccc(c1)O)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C27H32N2O3/c1-4-5-6-14-24(32)29-22-13-8-7-12-20(22)28-21-16-27(2,3)17-23(31)25(21)26(29)18-10-9-11-19(30)15-18/h7-13,15,26,28,30H,4-6,14,16-17H2,1-3H3
• InChIKey: CCIVEXPTYGLIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247233
• PubChem CID: 3329088

CALCULATED PROPERTIES

• Acid pKa: 9.386876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4612904
• LogD (pH = 7.4): 3.4600399
• Log P: 4.930681
• Molar Refractivity: 128.9442 cm^3
• Polarizability: 48.85535 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds