2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11(16),12,14-pentaene-4,6,17-trione

• ChemBase ID: 181189
• Molecular Formular: C22H17N3O4
• Molecular Mass: 387.38808
• Monoisotopic Mass: 387.12190604
• SMILES: c12c(c(=O)n(c(=O)n1C)C)C(C1C(=N2)c2c(C1=O)cccc2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C1C2C(=O)c3c(C2=Nc2c1c(=O)n(C)c(=O)n2C)cccc3
• InChI: InChI=1S/C22H17N3O4/c1-24-20-17(21(28)25(2)22(24)29)15(11-7-9-12(26)10-8-11)16-18(23-20)13-5-3-4-6-14(13)19(16)27/h3-10,15-16,26H,1-2H3
• InChIKey: HZPJFKRGKDZXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-3(8),9,11(16),12,14-pentaene-4,6,17-trione
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-3(8),9,11(16),12,14-pentaene-4,6,17-trione

Database IDs

• PubChem SID: 164237099
• PubChem CID: 3113138

CALCULATED PROPERTIES

• Acid pKa: 9.49624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2867444
• LogD (pH = 7.4): 2.3006032
• Log P: 2.3042731
• Molar Refractivity: 115.4506 cm^3
• Polarizability: 39.720955 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds