About 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 18405503) has the molecular formula C30H35N3O4
and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic acid |
|---|
| PubChem CID | 18405503 |
|---|
| Molecular Formula | C30H35N3O4 |
|---|
| Molecular Weight | 501.63 g/mol |
|---|
| Exact Mass | 501.26 |
|---|
| IUPAC Name | 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic acid |
|---|
| SMILES | O=C(O)c1cccc(NC(=O)c2nc(C34C=CC(CC3)CC4)[nH]c2COC23CC4CC(CC(C4)C2)C3)c1 |
|---|
| InChI | InChI=1S/C30H35N3O4/c34-26(31-23-3-1-2-22(13-23)27(35)36)25-24(32-28(33-25)29-7-4-18(5-8-29)6-9-29)17-37-30-14-19-10-20(15-30)12-21(11-19)16-30/h1-4,7,13,18-21H,5-6,8-12,14-17H2,(H,31,34)(H,32,33)(H,35,36) |
|---|
| InChIKey | AEDQYRINDDSINR-UHFFFAOYSA-N |
|---|
| XLogP | 5.84 |
|---|
| TPSA | 104.31 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 501.63 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic 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-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 18405503) is 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2nc(C34C=CC(CC3)CC4)[nH]c2COC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The InChIKey is AEDQYRINDDSINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c34-26(31-23-3-1-2-22(13-23)27(35)36)25-24(32-28(33-25)29-7-4-18(5-8-29)6-9-29)17-37-30-14-19-10-20(15-30)12-21(11-19)16-30/h1-4,7,13,18-21H,5-6,8-12,14-17H2,(H,31,34)(H,32,33)(H,35,36).
What are the key properties of 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic acid has a molecular weight of 501.63 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 18405503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).