2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-3H-benzimidazole-5-carboxylic acid

C28H34N4O3 — CID 10116351

IUPAC2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3nc(C4CCCCC4)[nH]c3COC34CC5CC(CC(C5)C3)C4)[nH]c2c1
InChIInChI=1S/C28H34N4O3/c33-27(34)20-6-7-21-22(11-20)30-26(29-21)24-23(31-25(32-24)19-4-2-1-3-5-19)15-35-28-12-16-8-17(13-28)10-18(9-16)14-28/h6-7,11,16-19H,1-5,8-10,12-15H2,(H,29,30)(H,31,32)(H,33,34)
InChIKeyRJNNYNBDGZQSFK-UHFFFAOYSA-N
MW474.61 g/mol
LogP6.18
Rot. Bonds6

About 2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-3H-benzimidazole-5-carboxylic acid

2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 10116351) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-3H-benzimidazole-5-carboxylic acid
PubChem CID10116351
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3nc(C4CCCCC4)[nH]c3COC34CC5CC(CC(C5)C3)C4)[nH]c2c1
InChIInChI=1S/C28H34N4O3/c33-27(34)20-6-7-21-22(11-20)30-26(29-21)24-23(31-25(32-24)19-4-2-1-3-5-19)15-35-28-12-16-8-17(13-28)10-18(9-16)14-28/h6-7,11,16-19H,1-5,8-10,12-15H2,(H,29,30)(H,31,32)(H,33,34)
InChIKeyRJNNYNBDGZQSFK-UHFFFAOYSA-N
XLogP6.18
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-3H-benzimidazole-5-carboxylic acid (CID 10116351) is 2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3nc(C4CCCCC4)[nH]c3COC34CC5CC(CC(C5)C3)C4)[nH]c2c1.
What is the InChIKey of 2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is RJNNYNBDGZQSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c33-27(34)20-6-7-21-22(11-20)30-26(29-21)24-23(31-25(32-24)19-4-2-1-3-5-19)15-35-28-12-16-8-17(13-28)10-18(9-16)14-28/h6-7,11,16-19H,1-5,8-10,12-15H2,(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-3H-benzimidazole-5-carboxylic acid?
2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 474.61 g/mol, XLogP of 6.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-adamantyloxymethyl)-2-cyclohexyl-1H-imidazol-4-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 10116351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).