5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid

C28H37N3O3 — CID 18405508

IUPAC5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2nc(C3CCCCC3)[nH]c2CCC23CCC(CC2)CC3)cc1C(=O)O
InChIInChI=1S/C28H37N3O3/c1-18-7-8-21(17-22(18)27(33)34)29-26(32)24-23(30-25(31-24)20-5-3-2-4-6-20)12-16-28-13-9-19(10-14-28)11-15-28/h7-8,17,19-20H,2-6,9-16H2,1H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyYXAVWJSEQQELFT-UHFFFAOYSA-N
MW463.62 g/mol
LogP6.62
Rot. Bonds7

About 5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid

5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid (PubChem CID 18405508) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid
PubChem CID18405508
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2nc(C3CCCCC3)[nH]c2CCC23CCC(CC2)CC3)cc1C(=O)O
InChIInChI=1S/C28H37N3O3/c1-18-7-8-21(17-22(18)27(33)34)29-26(32)24-23(30-25(31-24)20-5-3-2-4-6-20)12-16-28-13-9-19(10-14-28)11-15-28/h7-8,17,19-20H,2-6,9-16H2,1H3,(H,29,32)(H,30,31)(H,33,34)
InChIKeyYXAVWJSEQQELFT-UHFFFAOYSA-N
XLogP6.62
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid?
The IUPAC name of 5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid (CID 18405508) is 5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid is Cc1ccc(NC(=O)c2nc(C3CCCCC3)[nH]c2CCC23CCC(CC2)CC3)cc1C(=O)O.
What is the InChIKey of 5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid?
The InChIKey is YXAVWJSEQQELFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-18-7-8-21(17-22(18)27(33)34)29-26(32)24-23(30-25(31-24)20-5-3-2-4-6-20)12-16-28-13-9-19(10-14-28)11-15-28/h7-8,17,19-20H,2-6,9-16H2,1H3,(H,29,32)(H,30,31)(H,33,34).
What are the key properties of 5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid?
5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid has a molecular weight of 463.62 g/mol, XLogP of 6.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-(1-bicyclo[2.2.2]octanyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 18405508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).