3-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoic acid

C22H25ClN4O4 — CID 135281362

IUPAC3-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoic acid
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CCN(CCC(=O)O)CC4)cc3n2)cc1Cl
InChIInChI=1S/C22H25ClN4O4/c1-30-19-13-20(31-2)17(23)12-16(19)18-14-27-6-3-15(11-21(27)24-18)26-9-7-25(8-10-26)5-4-22(28)29/h3,6,11-14H,4-5,7-10H2,1-2H3,(H,28,29)
InChIKeyHXYREYDDWURCJO-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.27
Rot. Bonds7

About 3-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoic acid

3-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoic acid (PubChem CID 135281362) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is 3-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoic acid
PubChem CID135281362
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name3-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoic acid
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CCN(CCC(=O)O)CC4)cc3n2)cc1Cl
InChIInChI=1S/C22H25ClN4O4/c1-30-19-13-20(31-2)17(23)12-16(19)18-14-27-6-3-15(11-21(27)24-18)26-9-7-25(8-10-26)5-4-22(28)29/h3,6,11-14H,4-5,7-10H2,1-2H3,(H,28,29)
InChIKeyHXYREYDDWURCJO-UHFFFAOYSA-N
XLogP3.27
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoic acid (CID 135281362) is 3-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoic acid is COc1cc(OC)c(-c2cn3ccc(N4CCN(CCC(=O)O)CC4)cc3n2)cc1Cl.
What is the InChIKey of 3-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoic acid?
The InChIKey is HXYREYDDWURCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-30-19-13-20(31-2)17(23)12-16(19)18-14-27-6-3-15(11-21(27)24-18)26-9-7-25(8-10-26)5-4-22(28)29/h3,6,11-14H,4-5,7-10H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoic acid?
3-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoic acid has a molecular weight of 444.92 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 135281362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).