tert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate

C22H23N3O3 — CID 178078765

IUPACtert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate
SMILESC=Cc1cncn1Cc1ccc(-c2ccccc2)c(=O)n1C(=O)OC(C)(C)C
InChIInChI=1S/C22H23N3O3/c1-5-17-13-23-15-24(17)14-18-11-12-19(16-9-7-6-8-10-16)20(26)25(18)21(27)28-22(2,3)4/h5-13,15H,1,14H2,2-4H3
InChIKeyCSVJFLLBQIWXEA-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.19
Rot. Bonds4

About tert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate

tert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate (PubChem CID 178078765) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate
PubChem CID178078765
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Nametert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate
SMILESC=Cc1cncn1Cc1ccc(-c2ccccc2)c(=O)n1C(=O)OC(C)(C)C
InChIInChI=1S/C22H23N3O3/c1-5-17-13-23-15-24(17)14-18-11-12-19(16-9-7-6-8-10-16)20(26)25(18)21(27)28-22(2,3)4/h5-13,15H,1,14H2,2-4H3
InChIKeyCSVJFLLBQIWXEA-UHFFFAOYSA-N
XLogP4.19
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate (CID 178078765) is tert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate is C=Cc1cncn1Cc1ccc(-c2ccccc2)c(=O)n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate?
The InChIKey is CSVJFLLBQIWXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-5-17-13-23-15-24(17)14-18-11-12-19(16-9-7-6-8-10-16)20(26)25(18)21(27)28-22(2,3)4/h5-13,15H,1,14H2,2-4H3.
What are the key properties of tert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate?
tert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate is sourced from PubChem (CID 178078765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).