2,4-bis(1-adamantyl)imidazole-1-carboxylic acid

C24H32N2O2 — CID 126689003

IUPAC2,4-bis(1-adamantyl)imidazole-1-carboxylic acid
SMILESO=C(O)n1cc(C23CC4CC(CC(C4)C2)C3)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32N2O2/c27-22(28)26-13-20(23-7-14-1-15(8-23)3-16(2-14)9-23)25-21(26)24-10-17-4-18(11-24)6-19(5-17)12-24/h13-19H,1-12H2,(H,27,28)
InChIKeyYZGMVCZPRQVURA-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.34
Rot. Bonds2

About 2,4-bis(1-adamantyl)imidazole-1-carboxylic acid

2,4-bis(1-adamantyl)imidazole-1-carboxylic acid (PubChem CID 126689003) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 2,4-bis(1-adamantyl)imidazole-1-carboxylic acid.

Molecular Properties

Compound Name2,4-bis(1-adamantyl)imidazole-1-carboxylic acid
PubChem CID126689003
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name2,4-bis(1-adamantyl)imidazole-1-carboxylic acid
SMILESO=C(O)n1cc(C23CC4CC(CC(C4)C2)C3)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32N2O2/c27-22(28)26-13-20(23-7-14-1-15(8-23)3-16(2-14)9-23)25-21(26)24-10-17-4-18(11-24)6-19(5-17)12-24/h13-19H,1-12H2,(H,27,28)
InChIKeyYZGMVCZPRQVURA-UHFFFAOYSA-N
XLogP5.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(1-adamantyl)imidazole-1-carboxylic acid?
The IUPAC name of 2,4-bis(1-adamantyl)imidazole-1-carboxylic acid (CID 126689003) is 2,4-bis(1-adamantyl)imidazole-1-carboxylic acid.
What is the SMILES notation for 2,4-bis(1-adamantyl)imidazole-1-carboxylic acid?
The canonical SMILES for 2,4-bis(1-adamantyl)imidazole-1-carboxylic acid is O=C(O)n1cc(C23CC4CC(CC(C4)C2)C3)nc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2,4-bis(1-adamantyl)imidazole-1-carboxylic acid?
The InChIKey is YZGMVCZPRQVURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2/c27-22(28)26-13-20(23-7-14-1-15(8-23)3-16(2-14)9-23)25-21(26)24-10-17-4-18(11-24)6-19(5-17)12-24/h13-19H,1-12H2,(H,27,28).
What are the key properties of 2,4-bis(1-adamantyl)imidazole-1-carboxylic acid?
2,4-bis(1-adamantyl)imidazole-1-carboxylic acid has a molecular weight of 380.53 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1-adamantyl)imidazole-1-carboxylic acid is sourced from PubChem (CID 126689003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).