2-[6-methyl-3-(piperidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate

C16H21N3O2 — CID 39119884

IUPAC2-[6-methyl-3-(piperidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate
SMILESCc1ccc2nc(CC(=O)[O-])c(C[NH+]3CCCCC3)n2c1
InChIInChI=1S/C16H21N3O2/c1-12-5-6-15-17-13(9-16(20)21)14(19(15)10-12)11-18-7-3-2-4-8-18/h5-6,10H,2-4,7-9,11H2,1H3,(H,20,21)
InChIKeyYYLAWXJBGWSFOL-UHFFFAOYSA-N
MW287.36 g/mol
LogP-0.50
Rot. Bonds4

About 2-[6-methyl-3-(piperidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate

2-[6-methyl-3-(piperidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate (PubChem CID 39119884) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[6-methyl-3-(piperidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate.

Molecular Properties

Compound Name2-[6-methyl-3-(piperidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate
PubChem CID39119884
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[6-methyl-3-(piperidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate
SMILESCc1ccc2nc(CC(=O)[O-])c(C[NH+]3CCCCC3)n2c1
InChIInChI=1S/C16H21N3O2/c1-12-5-6-15-17-13(9-16(20)21)14(19(15)10-12)11-18-7-3-2-4-8-18/h5-6,10H,2-4,7-9,11H2,1H3,(H,20,21)
InChIKeyYYLAWXJBGWSFOL-UHFFFAOYSA-N
XLogP-0.50
TPSA61.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-3-(piperidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate?
The IUPAC name of 2-[6-methyl-3-(piperidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate (CID 39119884) is 2-[6-methyl-3-(piperidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate.
What is the SMILES notation for 2-[6-methyl-3-(piperidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate?
The canonical SMILES for 2-[6-methyl-3-(piperidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate is Cc1ccc2nc(CC(=O)[O-])c(C[NH+]3CCCCC3)n2c1.
What is the InChIKey of 2-[6-methyl-3-(piperidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate?
The InChIKey is YYLAWXJBGWSFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-5-6-15-17-13(9-16(20)21)14(19(15)10-12)11-18-7-3-2-4-8-18/h5-6,10H,2-4,7-9,11H2,1H3,(H,20,21).
What are the key properties of 2-[6-methyl-3-(piperidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate?
2-[6-methyl-3-(piperidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate has a molecular weight of 287.36 g/mol, XLogP of -0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-3-(piperidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate is sourced from PubChem (CID 39119884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).