methyl 4-[9-acetyl-14-(3,4-dimethoxyphenyl)-12-oxo-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-10-yl]benzoate

• ChemBase ID: 192550
• Molecular Formular: C31H30N2O6
• Molecular Mass: 526.5797
• Monoisotopic Mass: 526.21038669
• SMILES: C12=C(Nc3c(N(C1c1ccc(C(=O)OC)cc1)C(=O)C)cccc3)CC(CC2=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C1C2=C(CC(CC2=O)c2ccc(c(c2)OC)OC)Nc2c(N1C(=O)C)cccc2
• InChI: InChI=1S/C31H30N2O6/c1-18(34)33-25-8-6-5-7-23(25)32-24-15-22(21-13-14-27(37-2)28(17-21)38-3)16-26(35)29(24)30(33)19-9-11-20(12-10-19)31(36)39-4/h5-14,17,22,30,32H,15-16H2,1-4H3
• InChIKey: ZQACNVBXLYLHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[9-acetyl-14-(3,4-dimethoxyphenyl)-12-oxo-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-10-yl]benzoate
• IUPAC Traditional name: methyl 4-[9-acetyl-14-(3,4-dimethoxyphenyl)-12-oxo-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-10-yl]benzoate

Database IDs

• PubChem SID: 164248460
• PubChem CID: 3434738

CALCULATED PROPERTIES

• Acid pKa: 12.544019
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7218957
• LogD (pH = 7.4): 3.7218928
• Log P: 3.721896
• Molar Refractivity: 149.105 cm^3
• Polarizability: 56.252144 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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