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

• ChemBase ID: 191806
• Molecular Formular: C31H30N2O5
• Molecular Mass: 510.5803
• Monoisotopic Mass: 510.21547207
• SMILES: C12=C(Nc3c(N(C1c1ccc(C(=O)OC)cc1)C(=O)CC)cccc3)CC(CC2=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)C2=C(C1)Nc1ccccc1N(C2c1ccc(cc1)C(=O)OC)C(=O)CC
• InChI: InChI=1S/C31H30N2O5/c1-4-28(35)33-26-8-6-5-7-24(26)32-25-17-22(19-13-15-23(37-2)16-14-19)18-27(34)29(25)30(33)20-9-11-21(12-10-20)31(36)38-3/h5-16,22,30,32H,4,17-18H2,1-3H3
• InChIKey: ZOOAIEZLCAMZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247716
• PubChem CID: 3500556

CALCULATED PROPERTIES

• Acid pKa: 12.54116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.580103
• LogD (pH = 7.4): 4.5800996
• Log P: 4.580103
• Molar Refractivity: 147.2687 cm^3
• Polarizability: 55.56865 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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