5-[2-(1-adamantyl)ethyl]-2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1H-imidazole-4-carboxylic acid

C25H34N2O2 — CID 18405411

IUPAC5-[2-(1-adamantyl)ethyl]-2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1H-imidazole-4-carboxylic acid
SMILESCC1(C)C2CC=C(c3nc(C(=O)O)c(CCC45CC6CC(CC(C6)C4)C5)[nH]3)C1C2
InChIInChI=1S/C25H34N2O2/c1-24(2)17-3-4-18(19(24)10-17)22-26-20(21(27-22)23(28)29)5-6-25-11-14-7-15(12-25)9-16(8-14)13-25/h4,14-17,19H,3,5-13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeySTAMBTUBAHLSQX-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.71
Rot. Bonds5

About 5-[2-(1-adamantyl)ethyl]-2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1H-imidazole-4-carboxylic acid

5-[2-(1-adamantyl)ethyl]-2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1H-imidazole-4-carboxylic acid (PubChem CID 18405411) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 5-[2-(1-adamantyl)ethyl]-2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1-adamantyl)ethyl]-2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1H-imidazole-4-carboxylic acid
PubChem CID18405411
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name5-[2-(1-adamantyl)ethyl]-2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1H-imidazole-4-carboxylic acid
SMILESCC1(C)C2CC=C(c3nc(C(=O)O)c(CCC45CC6CC(CC(C6)C4)C5)[nH]3)C1C2
InChIInChI=1S/C25H34N2O2/c1-24(2)17-3-4-18(19(24)10-17)22-26-20(21(27-22)23(28)29)5-6-25-11-14-7-15(12-25)9-16(8-14)13-25/h4,14-17,19H,3,5-13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeySTAMBTUBAHLSQX-UHFFFAOYSA-N
XLogP5.71
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

CID 3011550
CID 3011550
CID 3011563
CID 3011563
CID 3011565
CID 3011565
CID 11573861
CID 11573861
CID 18405333
CID 18405333
CID 18405353
CID 18405353
CID 18405360
CID 18405360
CID 18405518
CID 18405518
CID 18405540
CID 18405540
CID 18405557
CID 18405557
CID 18405566
CID 18405566
CID 18405623
CID 18405623

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-adamantyl)ethyl]-2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-[2-(1-adamantyl)ethyl]-2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1H-imidazole-4-carboxylic acid (CID 18405411) is 5-[2-(1-adamantyl)ethyl]-2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(1-adamantyl)ethyl]-2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(1-adamantyl)ethyl]-2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1H-imidazole-4-carboxylic acid is CC1(C)C2CC=C(c3nc(C(=O)O)c(CCC45CC6CC(CC(C6)C4)C5)[nH]3)C1C2.
What is the InChIKey of 5-[2-(1-adamantyl)ethyl]-2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1H-imidazole-4-carboxylic acid?
The InChIKey is STAMBTUBAHLSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-24(2)17-3-4-18(19(24)10-17)22-26-20(21(27-22)23(28)29)5-6-25-11-14-7-15(12-25)9-16(8-14)13-25/h4,14-17,19H,3,5-13H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 5-[2-(1-adamantyl)ethyl]-2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1H-imidazole-4-carboxylic acid?
5-[2-(1-adamantyl)ethyl]-2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1H-imidazole-4-carboxylic acid has a molecular weight of 394.56 g/mol, XLogP of 5.71, 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-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 18405411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).