5-[2-(1-adamantyl)ethyl]-2-(2-bicyclo[2.2.1]hept-5-enyl)-1H-imidazole-4-carboxylic acid

C23H30N2O2 — CID 18405353

IUPAC5-[2-(1-adamantyl)ethyl]-2-(2-bicyclo[2.2.1]hept-5-enyl)-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1nc(C2CC3C=CC2C3)[nH]c1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N2O2/c26-22(27)20-19(24-21(25-20)18-9-13-1-2-17(18)8-13)3-4-23-10-14-5-15(11-23)7-16(6-14)12-23/h1-2,13-18H,3-12H2,(H,24,25)(H,26,27)
InChIKeyOASMILVJDYBUGN-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.94
Rot. Bonds5

About 5-[2-(1-adamantyl)ethyl]-2-(2-bicyclo[2.2.1]hept-5-enyl)-1H-imidazole-4-carboxylic acid

5-[2-(1-adamantyl)ethyl]-2-(2-bicyclo[2.2.1]hept-5-enyl)-1H-imidazole-4-carboxylic acid (PubChem CID 18405353) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 5-[2-(1-adamantyl)ethyl]-2-(2-bicyclo[2.2.1]hept-5-enyl)-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1-adamantyl)ethyl]-2-(2-bicyclo[2.2.1]hept-5-enyl)-1H-imidazole-4-carboxylic acid
PubChem CID18405353
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name5-[2-(1-adamantyl)ethyl]-2-(2-bicyclo[2.2.1]hept-5-enyl)-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1nc(C2CC3C=CC2C3)[nH]c1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N2O2/c26-22(27)20-19(24-21(25-20)18-9-13-1-2-17(18)8-13)3-4-23-10-14-5-15(11-23)7-16(6-14)12-23/h1-2,13-18H,3-12H2,(H,24,25)(H,26,27)
InChIKeyOASMILVJDYBUGN-UHFFFAOYSA-N
XLogP4.94
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-adamantyl)ethyl]-2-(2-bicyclo[2.2.1]hept-5-enyl)-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-[2-(1-adamantyl)ethyl]-2-(2-bicyclo[2.2.1]hept-5-enyl)-1H-imidazole-4-carboxylic acid (CID 18405353) is 5-[2-(1-adamantyl)ethyl]-2-(2-bicyclo[2.2.1]hept-5-enyl)-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(1-adamantyl)ethyl]-2-(2-bicyclo[2.2.1]hept-5-enyl)-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(1-adamantyl)ethyl]-2-(2-bicyclo[2.2.1]hept-5-enyl)-1H-imidazole-4-carboxylic acid is O=C(O)c1nc(C2CC3C=CC2C3)[nH]c1CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-[2-(1-adamantyl)ethyl]-2-(2-bicyclo[2.2.1]hept-5-enyl)-1H-imidazole-4-carboxylic acid?
The InChIKey is OASMILVJDYBUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c26-22(27)20-19(24-21(25-20)18-9-13-1-2-17(18)8-13)3-4-23-10-14-5-15(11-23)7-16(6-14)12-23/h1-2,13-18H,3-12H2,(H,24,25)(H,26,27).
What are the key properties of 5-[2-(1-adamantyl)ethyl]-2-(2-bicyclo[2.2.1]hept-5-enyl)-1H-imidazole-4-carboxylic acid?
5-[2-(1-adamantyl)ethyl]-2-(2-bicyclo[2.2.1]hept-5-enyl)-1H-imidazole-4-carboxylic acid has a molecular weight of 366.51 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-adamantyl)ethyl]-2-(2-bicyclo[2.2.1]hept-5-enyl)-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 18405353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).