3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid

C19H27N3O3 — CID 67455785

IUPAC3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid
SMILESCC(C)(C)c1nc(C2(C(=O)O)C=CC=NC2)cn1CC1CCOCC1
InChIInChI=1S/C19H27N3O3/c1-18(2,3)16-21-15(19(17(23)24)7-4-8-20-13-19)12-22(16)11-14-5-9-25-10-6-14/h4,7-8,12,14H,5-6,9-11,13H2,1-3H3,(H,23,24)
InChIKeyOYJXOELREHFGFU-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.57
Rot. Bonds4

About 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid

3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid (PubChem CID 67455785) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid
PubChem CID67455785
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid
SMILESCC(C)(C)c1nc(C2(C(=O)O)C=CC=NC2)cn1CC1CCOCC1
InChIInChI=1S/C19H27N3O3/c1-18(2,3)16-21-15(19(17(23)24)7-4-8-20-13-19)12-22(16)11-14-5-9-25-10-6-14/h4,7-8,12,14H,5-6,9-11,13H2,1-3H3,(H,23,24)
InChIKeyOYJXOELREHFGFU-UHFFFAOYSA-N
XLogP2.57
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid with MolForge

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Related Compounds

Diethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]-2-prop-2-enylpropanedioate
CID 11772490
propyl 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylate
CID 67456127
3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-diethyl-2H-pyridine-3-carboxamide
CID 68636589
3-methyl-8H-imidazo[1,5-a]pyridine-8-carboxylic acid
CID 89115050
ethyl 3-methyl-8H-imidazo[1,5-a]pyridine-8-carboxylate
CID 89115051
2-Tert-butyl-5,6-dihydroimidazo[1,2-a]pyridine-6-carboxylic acid
CID 143614739
ethyl 2-(6-chloro-7-methyl-8-propan-2-ylidene-7H-imidazo[1,2-a]pyridin-2-yl)propanoate
CID 170360147
Ethyl 1-(3-methylimidazol-4-yl)cyclopent-3-ene-1-carboxylate
CID 175892637
2-(2-Ethoxy-2-oxoethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid
CID 83966371
2-(3-Ethyl-2-pentan-3-ylimidazol-4-yl)acetic acid
CID 84006863
2-(3-Methyl-2-pentan-3-ylimidazol-4-yl)acetic acid
CID 84010791
Ethyl 2-[2-(2,2-dimethylpropyl)-3-methylimidazol-4-yl]acetate
CID 101263858

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid (CID 67455785) is 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid is CC(C)(C)c1nc(C2(C(=O)O)C=CC=NC2)cn1CC1CCOCC1.
What is the InChIKey of 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid?
The InChIKey is OYJXOELREHFGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-18(2,3)16-21-15(19(17(23)24)7-4-8-20-13-19)12-22(16)11-14-5-9-25-10-6-14/h4,7-8,12,14H,5-6,9-11,13H2,1-3H3,(H,23,24).
What are the key properties of 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid?
3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67455785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).