3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C15H17N3O4 — CID 4914576

IUPAC3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)C1C2C=CC3(CN(CCCn4ccnc4)C(=O)C13)O2
InChIInChI=1S/C15H17N3O4/c19-13-12-11(14(20)21)10-2-3-15(12,22-10)8-18(13)6-1-5-17-7-4-16-9-17/h2-4,7,9-12H,1,5-6,8H2,(H,20,21)
InChIKeyHNARYFHSHQGQAZ-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.14
Rot. Bonds5

About 3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 4914576) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID4914576
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)C1C2C=CC3(CN(CCCn4ccnc4)C(=O)C13)O2
InChIInChI=1S/C15H17N3O4/c19-13-12-11(14(20)21)10-2-3-15(12,22-10)8-18(13)6-1-5-17-7-4-16-9-17/h2-4,7,9-12H,1,5-6,8H2,(H,20,21)
InChIKeyHNARYFHSHQGQAZ-UHFFFAOYSA-N
XLogP0.14
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid 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 3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of 3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 4914576) is 3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for 3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for 3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is O=C(O)C1C2C=CC3(CN(CCCn4ccnc4)C(=O)C13)O2.
What is the InChIKey of 3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is HNARYFHSHQGQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c19-13-12-11(14(20)21)10-2-3-15(12,22-10)8-18(13)6-1-5-17-7-4-16-9-17/h2-4,7,9-12H,1,5-6,8H2,(H,20,21).
What are the key properties of 3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 4914576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).