3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]oct-2-enyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

C30H35N3O4 — CID 18405503

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'}

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).