5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

• ChemBase ID: 187611
• Molecular Formular: C25H23N3O6
• Molecular Mass: 461.46662
• Monoisotopic Mass: 461.15868547
• SMILES: c12c(n(c(=O)n(c1=O)C)C)NC1=C(C2c2cc(c(c(c2)OC)OC)OC)C(=O)c2c1cccc2
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1C2=C(Nc3c1c(=O)n(c(=O)n3C)C)c1c(C2=O)cccc1
• InChI: InChI=1S/C25H23N3O6/c1-27-23-19(24(30)28(2)25(27)31)17(12-10-15(32-3)22(34-5)16(11-12)33-4)18-20(26-23)13-8-6-7-9-14(13)21(18)29/h6-11,17,26H,1-5H3
• InChIKey: SMIFXYAHAVCRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
• IUPAC Traditional name: 5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

Database IDs

• PubChem SID: 164243521
• PubChem CID: 2885989

CALCULATED PROPERTIES

• Acid pKa: 9.790618
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5057913
• LogD (pH = 7.4): 1.5041047
• Log P: 1.5058684
• Molar Refractivity: 134.2675 cm^3
• Polarizability: 46.943405 Å^3
• Polar Surface Area: 97.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds