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

C30H39N3O3 — CID 11571140

IUPAC3-[[5-[2-(1-adamantyl)ethyl]-2-cycloheptyl-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2nc(C3CCCCCC3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C30H39N3O3/c34-28(31-24-9-5-8-23(15-24)29(35)36)26-25(32-27(33-26)22-6-3-1-2-4-7-22)10-11-30-16-19-12-20(17-30)14-21(13-19)18-30/h5,8-9,15,19-22H,1-4,6-7,10-14,16-18H2,(H,31,34)(H,32,33)(H,35,36)
InChIKeyJCENCZMCSSSIND-UHFFFAOYSA-N
MW489.66 g/mol
LogP6.95
Rot. Bonds7

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

3-[[5-[2-(1-adamantyl)ethyl]-2-cycloheptyl-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 11571140) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 3-[[5-[2-(1-adamantyl)ethyl]-2-cycloheptyl-1H-imidazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[2-(1-adamantyl)ethyl]-2-cycloheptyl-1H-imidazole-4-carbonyl]amino]benzoic acid
PubChem CID11571140
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name3-[[5-[2-(1-adamantyl)ethyl]-2-cycloheptyl-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2nc(C3CCCCCC3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C30H39N3O3/c34-28(31-24-9-5-8-23(15-24)29(35)36)26-25(32-27(33-26)22-6-3-1-2-4-7-22)10-11-30-16-19-12-20(17-30)14-21(13-19)18-30/h5,8-9,15,19-22H,1-4,6-7,10-14,16-18H2,(H,31,34)(H,32,33)(H,35,36)
InChIKeyJCENCZMCSSSIND-UHFFFAOYSA-N
XLogP6.95
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-cycloheptyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-cycloheptyl-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 11571140) is 3-[[5-[2-(1-adamantyl)ethyl]-2-cycloheptyl-1H-imidazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-[2-(1-adamantyl)ethyl]-2-cycloheptyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[5-[2-(1-adamantyl)ethyl]-2-cycloheptyl-1H-imidazole-4-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2nc(C3CCCCCC3)[nH]c2CCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-[[5-[2-(1-adamantyl)ethyl]-2-cycloheptyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The InChIKey is JCENCZMCSSSIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c34-28(31-24-9-5-8-23(15-24)29(35)36)26-25(32-27(33-26)22-6-3-1-2-4-7-22)10-11-30-16-19-12-20(17-30)14-21(13-19)18-30/h5,8-9,15,19-22H,1-4,6-7,10-14,16-18H2,(H,31,34)(H,32,33)(H,35,36).
What are the key properties of 3-[[5-[2-(1-adamantyl)ethyl]-2-cycloheptyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
3-[[5-[2-(1-adamantyl)ethyl]-2-cycloheptyl-1H-imidazole-4-carbonyl]amino]benzoic acid has a molecular weight of 489.66 g/mol, XLogP of 6.95, 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-cycloheptyl-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 11571140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).