2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11(16),12,14-hexaen-17-yl propanoate

• ChemBase ID: 185774
• Molecular Formular: C26H23N3O5
• Molecular Mass: 457.47792
• Monoisotopic Mass: 457.16377085
• SMILES: c12c(c(=O)n(c(=O)n1C)C)C(C1=C(c3c(C1=N2)cccc3)OC(=O)CC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1C2=C(OC(=O)CC)c3c(C2=Nc2c1c(=O)n(C)c(=O)n2C)cccc3
• InChI: InChI=1S/C26H23N3O5/c1-5-18(30)34-23-17-9-7-6-8-16(17)22-20(23)19(14-10-12-15(33-4)13-11-14)21-24(27-22)28(2)26(32)29(3)25(21)31/h6-13,19H,5H2,1-4H3
• InChIKey: QSCBSQATQSQZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(17),3(8),9,11(16),12,14-hexaen-17-yl propanoate
• IUPAC Traditional name: 2-(4-methoxyphenyl)-5,7-dimethyl-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(17),3(8),9,11(16),12,14-hexaen-17-yl propanoate

Database IDs

• PubChem SID: 164241684
• PubChem CID: 5238426

CALCULATED PROPERTIES

• Acid pKa: 10.012218
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8585284
• LogD (pH = 7.4): 2.8722434
• Log P: 2.873511
• Molar Refractivity: 135.6412 cm^3
• Polarizability: 47.686184 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds