3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

C31H39N3O3 — CID 11513177

About 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 11513177) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
• PubChem CID: 11513177
• Molecular Formula: C31H39N3O3
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.30
• IUPAC Name: 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1cccc(NC(=O)c2nc(C34CCC(CC3)CC4)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1
• InChI: InChI=1S/C31H39N3O3/c35-27(32-24-3-1-2-23(15-24)28(36)37)26-25(33-29(34-26)31-9-4-19(5-10-31)6-11-31)7-8-30-16-20-12-21(17-30)14-22(13-20)18-30/h1-3,15,19-22H,4-14,16-18H2,(H,32,35)(H,33,34)(H,36,37)
• InChIKey: BXSYWNFICYSSKM-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 11513177) is 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.

What is the SMILES notation for 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?

The canonical SMILES for 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2nc(C34CCC(CC3)CC4)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1.

What is the InChIKey of 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?

The InChIKey is BXSYWNFICYSSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3/c35-27(32-24-3-1-2-23(15-24)28(36)37)26-25(33-29(34-26)31-9-4-19(5-10-31)6-11-31)7-8-30-16-20-12-21(17-30)14-22(13-20)18-30/h1-3,15,19-22H,4-14,16-18H2,(H,32,35)(H,33,34)(H,36,37).

What are the key properties of 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?

3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid has a molecular weight of 501.67 g/mol, XLogP of 6.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 11513177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).