pyridin-3-ylmethyl 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate

C18H17N3O3 — CID 84594401

IUPACpyridin-3-ylmethyl 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCOc1cccc(-c2nc(C(=O)OCc3cccnc3)c(C)[nH]2)c1
InChIInChI=1S/C18H17N3O3/c1-12-16(18(22)24-11-13-5-4-8-19-10-13)21-17(20-12)14-6-3-7-15(9-14)23-2/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyKMRVKAXRRAJLOD-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.15
Rot. Bonds5

About pyridin-3-ylmethyl 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate

pyridin-3-ylmethyl 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 84594401) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is pyridin-3-ylmethyl 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
PubChem CID84594401
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Namepyridin-3-ylmethyl 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCOc1cccc(-c2nc(C(=O)OCc3cccnc3)c(C)[nH]2)c1
InChIInChI=1S/C18H17N3O3/c1-12-16(18(22)24-11-13-5-4-8-19-10-13)21-17(20-12)14-6-3-7-15(9-14)23-2/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyKMRVKAXRRAJLOD-UHFFFAOYSA-N
XLogP3.15
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate (CID 84594401) is pyridin-3-ylmethyl 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate is COc1cccc(-c2nc(C(=O)OCc3cccnc3)c(C)[nH]2)c1.
What is the InChIKey of pyridin-3-ylmethyl 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is KMRVKAXRRAJLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-12-16(18(22)24-11-13-5-4-8-19-10-13)21-17(20-12)14-6-3-7-15(9-14)23-2/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of pyridin-3-ylmethyl 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate?
pyridin-3-ylmethyl 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 84594401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).