2-methyl-5-(oxan-4-ylmethyl)-3H-imidazo[4,5-c]pyridin-3-ium-4-one

C13H18N3O2+ — CID 143162877

IUPAC2-methyl-5-(oxan-4-ylmethyl)-3H-imidazo[4,5-c]pyridin-3-ium-4-one
SMILESCC1=Nc2ccn(CC3CCOCC3)c(=O)c2[NH2+]1
InChIInChI=1S/C13H17N3O2/c1-9-14-11-2-5-16(13(17)12(11)15-9)8-10-3-6-18-7-4-10/h2,5,10H,3-4,6-8H2,1H3,(H,14,15)/p+1
InChIKeyQOJZRLYATLMCHV-UHFFFAOYSA-O
MW248.31 g/mol
LogP0.53
Rot. Bonds2

About 2-methyl-5-(oxan-4-ylmethyl)-3H-imidazo[4,5-c]pyridin-3-ium-4-one

2-methyl-5-(oxan-4-ylmethyl)-3H-imidazo[4,5-c]pyridin-3-ium-4-one (PubChem CID 143162877) has the molecular formula C13H18N3O2+ and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-methyl-5-(oxan-4-ylmethyl)-3H-imidazo[4,5-c]pyridin-3-ium-4-one.

Molecular Properties

Compound Name2-methyl-5-(oxan-4-ylmethyl)-3H-imidazo[4,5-c]pyridin-3-ium-4-one
PubChem CID143162877
Molecular FormulaC13H18N3O2+
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC Name2-methyl-5-(oxan-4-ylmethyl)-3H-imidazo[4,5-c]pyridin-3-ium-4-one
SMILESCC1=Nc2ccn(CC3CCOCC3)c(=O)c2[NH2+]1
InChIInChI=1S/C13H17N3O2/c1-9-14-11-2-5-16(13(17)12(11)15-9)8-10-3-6-18-7-4-10/h2,5,10H,3-4,6-8H2,1H3,(H,14,15)/p+1
InChIKeyQOJZRLYATLMCHV-UHFFFAOYSA-O
XLogP0.53
TPSA60.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(oxan-4-ylmethyl)-3H-imidazo[4,5-c]pyridin-3-ium-4-one?
The IUPAC name of 2-methyl-5-(oxan-4-ylmethyl)-3H-imidazo[4,5-c]pyridin-3-ium-4-one (CID 143162877) is 2-methyl-5-(oxan-4-ylmethyl)-3H-imidazo[4,5-c]pyridin-3-ium-4-one.
What is the SMILES notation for 2-methyl-5-(oxan-4-ylmethyl)-3H-imidazo[4,5-c]pyridin-3-ium-4-one?
The canonical SMILES for 2-methyl-5-(oxan-4-ylmethyl)-3H-imidazo[4,5-c]pyridin-3-ium-4-one is CC1=Nc2ccn(CC3CCOCC3)c(=O)c2[NH2+]1.
What is the InChIKey of 2-methyl-5-(oxan-4-ylmethyl)-3H-imidazo[4,5-c]pyridin-3-ium-4-one?
The InChIKey is QOJZRLYATLMCHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3O2/c1-9-14-11-2-5-16(13(17)12(11)15-9)8-10-3-6-18-7-4-10/h2,5,10H,3-4,6-8H2,1H3,(H,14,15)/p+1.
What are the key properties of 2-methyl-5-(oxan-4-ylmethyl)-3H-imidazo[4,5-c]pyridin-3-ium-4-one?
2-methyl-5-(oxan-4-ylmethyl)-3H-imidazo[4,5-c]pyridin-3-ium-4-one has a molecular weight of 248.31 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(oxan-4-ylmethyl)-3H-imidazo[4,5-c]pyridin-3-ium-4-one is sourced from PubChem (CID 143162877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).