[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,5-dihydroxybenzoate

C22H17NO6 — CID 58252776

IUPAC[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,5-dihydroxybenzoate
SMILESO=C(Oc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)c1cc(O)cc(O)c1
InChIInChI=1S/C22H17NO6/c24-15-8-13(9-16(25)10-15)22(28)29-17-5-3-14(4-6-17)23-20(26)18-11-1-2-12(7-11)19(18)21(23)27/h1-6,8-12,18-19,24-25H,7H2
InChIKeyWOPGZEXMOBROCX-UHFFFAOYSA-N
MW391.38 g/mol
LogP2.63
Rot. Bonds3

About [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,5-dihydroxybenzoate

[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,5-dihydroxybenzoate (PubChem CID 58252776) has the molecular formula C22H17NO6 and a molecular weight of 391.38 g/mol. Its IUPAC name is [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,5-dihydroxybenzoate.

Molecular Properties

Compound Name[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,5-dihydroxybenzoate
PubChem CID58252776
Molecular FormulaC22H17NO6
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,5-dihydroxybenzoate
SMILESO=C(Oc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)c1cc(O)cc(O)c1
InChIInChI=1S/C22H17NO6/c24-15-8-13(9-16(25)10-15)22(28)29-17-5-3-14(4-6-17)23-20(26)18-11-1-2-12(7-11)19(18)21(23)27/h1-6,8-12,18-19,24-25H,7H2
InChIKeyWOPGZEXMOBROCX-UHFFFAOYSA-N
XLogP2.63
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,5-dihydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,5-dihydroxybenzoate?
The IUPAC name of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,5-dihydroxybenzoate (CID 58252776) is [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,5-dihydroxybenzoate.
What is the SMILES notation for [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,5-dihydroxybenzoate?
The canonical SMILES for [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,5-dihydroxybenzoate is O=C(Oc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)c1cc(O)cc(O)c1.
What is the InChIKey of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,5-dihydroxybenzoate?
The InChIKey is WOPGZEXMOBROCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO6/c24-15-8-13(9-16(25)10-15)22(28)29-17-5-3-14(4-6-17)23-20(26)18-11-1-2-12(7-11)19(18)21(23)27/h1-6,8-12,18-19,24-25H,7H2.
What are the key properties of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,5-dihydroxybenzoate?
[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,5-dihydroxybenzoate has a molecular weight of 391.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3,5-dihydroxybenzoate is sourced from PubChem (CID 58252776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).