5-hydroxy-14-(propan-2-yl)-10-[4-(propan-2-yloxy)phenyl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase ID: 226547
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2ccc(OC(C)C)cc2)oc2c1ccc(c2)O
• Canonical SMILES: CC(Oc1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3)O)C
• InChI: InChI=1S/C24H23N3O4/c1-12(2)27-23-20(24(29)26-27)19(14-5-8-16(9-6-14)30-13(3)4)22-21(25-23)17-10-7-15(28)11-18(17)31-22/h5-13,28H,1-4H3,(H,26,29)
• InChIKey: SUCXQBWCUXVOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-14-(propan-2-yl)-10-[4-(propan-2-yloxy)phenyl]-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one
• IUPAC Traditional name: 5-hydroxy-10-(4-isopropoxyphenyl)-14-isopropyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

Database IDs

• PubChem SID: 164282457
• PubChem CID: 71753710

CALCULATED PROPERTIES

• Acid pKa: 9.009409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.6725273
• LogD (pH = 7.4): 4.662671
• Log P: 4.673151
• Molar Refractivity: 127.4328 cm^3
• Polarizability: 47.880135 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds