ethyl 2-(1-adamantyl)-5-(2-adamantyl)-1H-imidazole-4-carboxylate

C26H36N2O2 — CID 3011550

IUPACethyl 2-(1-adamantyl)-5-(2-adamantyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C23CC4CC(CC(C4)C2)C3)[nH]c1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H36N2O2/c1-2-30-24(29)23-22(21-19-7-14-3-15(9-19)10-20(21)8-14)27-25(28-23)26-11-16-4-17(12-26)6-18(5-16)13-26/h14-21H,2-13H2,1H3,(H,27,28)
InChIKeyYQZODDIDEPGCCX-UHFFFAOYSA-N
MW408.59 g/mol
LogP5.59
Rot. Bonds4

About ethyl 2-(1-adamantyl)-5-(2-adamantyl)-1H-imidazole-4-carboxylate

ethyl 2-(1-adamantyl)-5-(2-adamantyl)-1H-imidazole-4-carboxylate (PubChem CID 3011550) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is ethyl 2-(1-adamantyl)-5-(2-adamantyl)-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-adamantyl)-5-(2-adamantyl)-1H-imidazole-4-carboxylate
PubChem CID3011550
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Nameethyl 2-(1-adamantyl)-5-(2-adamantyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C23CC4CC(CC(C4)C2)C3)[nH]c1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H36N2O2/c1-2-30-24(29)23-22(21-19-7-14-3-15(9-19)10-20(21)8-14)27-25(28-23)26-11-16-4-17(12-26)6-18(5-16)13-26/h14-21H,2-13H2,1H3,(H,27,28)
InChIKeyYQZODDIDEPGCCX-UHFFFAOYSA-N
XLogP5.59
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-adamantyl)-5-(2-adamantyl)-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-(1-adamantyl)-5-(2-adamantyl)-1H-imidazole-4-carboxylate (CID 3011550) is ethyl 2-(1-adamantyl)-5-(2-adamantyl)-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(1-adamantyl)-5-(2-adamantyl)-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(1-adamantyl)-5-(2-adamantyl)-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(C23CC4CC(CC(C4)C2)C3)[nH]c1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of ethyl 2-(1-adamantyl)-5-(2-adamantyl)-1H-imidazole-4-carboxylate?
The InChIKey is YQZODDIDEPGCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-2-30-24(29)23-22(21-19-7-14-3-15(9-19)10-20(21)8-14)27-25(28-23)26-11-16-4-17(12-26)6-18(5-16)13-26/h14-21H,2-13H2,1H3,(H,27,28).
What are the key properties of ethyl 2-(1-adamantyl)-5-(2-adamantyl)-1H-imidazole-4-carboxylate?
ethyl 2-(1-adamantyl)-5-(2-adamantyl)-1H-imidazole-4-carboxylate has a molecular weight of 408.59 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-adamantyl)-5-(2-adamantyl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 3011550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).