17-(2-tert-butylphenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C28H25NO3 — CID 85251643

IUPAC17-(2-tert-butylphenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(C)(C)c1ccccc1N1C(=O)C2C3c4ccccc4C(O)(c4ccccc43)C2C1=O
InChIInChI=1S/C28H25NO3/c1-27(2,3)20-14-8-9-15-21(20)29-25(30)23-22-16-10-4-6-12-18(16)28(32,24(23)26(29)31)19-13-7-5-11-17(19)22/h4-15,22-24,32H,1-3H3
InChIKeyXXQMRPWCTNYGSY-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.48
Rot. Bonds1

About 17-(2-tert-butylphenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-(2-tert-butylphenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 85251643) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is 17-(2-tert-butylphenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name17-(2-tert-butylphenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID85251643
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name17-(2-tert-butylphenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(C)(C)c1ccccc1N1C(=O)C2C3c4ccccc4C(O)(c4ccccc43)C2C1=O
InChIInChI=1S/C28H25NO3/c1-27(2,3)20-14-8-9-15-21(20)29-25(30)23-22-16-10-4-6-12-18(16)28(32,24(23)26(29)31)19-13-7-5-11-17(19)22/h4-15,22-24,32H,1-3H3
InChIKeyXXQMRPWCTNYGSY-UHFFFAOYSA-N
XLogP4.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 17-(2-tert-butylphenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(2-tert-butylphenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 17-(2-tert-butylphenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 85251643) is 17-(2-tert-butylphenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 17-(2-tert-butylphenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 17-(2-tert-butylphenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CC(C)(C)c1ccccc1N1C(=O)C2C3c4ccccc4C(O)(c4ccccc43)C2C1=O.
What is the InChIKey of 17-(2-tert-butylphenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is XXQMRPWCTNYGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c1-27(2,3)20-14-8-9-15-21(20)29-25(30)23-22-16-10-4-6-12-18(16)28(32,24(23)26(29)31)19-13-7-5-11-17(19)22/h4-15,22-24,32H,1-3H3.
What are the key properties of 17-(2-tert-butylphenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-(2-tert-butylphenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 423.51 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-tert-butylphenyl)-1-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 85251643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).