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

C30H39N3O3 — CID 18405536

IUPAC3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2nc(C3CCCCC3)[nH]c2CCCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C30H39N3O3/c34-28(31-24-9-4-8-23(15-24)29(35)36)26-25(32-27(33-26)22-6-2-1-3-7-22)10-5-11-30-16-19-12-20(17-30)14-21(13-19)18-30/h4,8-9,15,19-22H,1-3,5-7,10-14,16-18H2,(H,31,34)(H,32,33)(H,35,36)
InChIKeyOLGWYWCYJCSZFO-UHFFFAOYSA-N
MW489.66 g/mol
LogP6.95
Rot. Bonds8

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

3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 18405536) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid
PubChem CID18405536
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2nc(C3CCCCC3)[nH]c2CCCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C30H39N3O3/c34-28(31-24-9-4-8-23(15-24)29(35)36)26-25(32-27(33-26)22-6-2-1-3-7-22)10-5-11-30-16-19-12-20(17-30)14-21(13-19)18-30/h4,8-9,15,19-22H,1-3,5-7,10-14,16-18H2,(H,31,34)(H,32,33)(H,35,36)
InChIKeyOLGWYWCYJCSZFO-UHFFFAOYSA-N
XLogP6.95
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
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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Related Compounds

3-[[2-cyclohexyl-5-(2-cyclohexylethyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 18405616
3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-4-fluorobenzoic acid
CID 139925010
3-[5-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-chlorophenyl]propanoic acid
CID 18405382
3-[[5-[2-(1-adamantyl)ethyl]-2-(2,6-dimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11571166
3-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11613179
3-[[4-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1,3-thiazole-5-carbonyl]amino]benzoic acid
CID 18405708
3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 18405403
5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid
CID 18405508
3-[[5-(1-adamantylmethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11583614
benzyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate
CID 11599488
ethyl 3-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoate
CID 11620466
3-[[5-(1-adamantyloxymethyl)-2-cyclohexyltriazole-4-carbonyl]amino]benzoic acid
CID 10116585

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 18405536) is 3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2nc(C3CCCCC3)[nH]c2CCCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The InChIKey is OLGWYWCYJCSZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c34-28(31-24-9-4-8-23(15-24)29(35)36)26-25(32-27(33-26)22-6-2-1-3-7-22)10-5-11-30-16-19-12-20(17-30)14-21(13-19)18-30/h4,8-9,15,19-22H,1-3,5-7,10-14,16-18H2,(H,31,34)(H,32,33)(H,35,36).
What are the key properties of 3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid?
3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid has a molecular weight of 489.66 g/mol, XLogP of 6.95, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(1-adamantyl)propyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 18405536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).