4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid

C20H20ClN3O5 — CID 166617858

IUPAC4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid
SMILESCOc1cc(-c2nc3ccc(Cl)c(C)n3c2NCCCC(=O)O)cc2c1OCO2
InChIInChI=1S/C20H20ClN3O5/c1-11-13(21)5-6-16-23-18(20(24(11)16)22-7-3-4-17(25)26)12-8-14(27-2)19-15(9-12)28-10-29-19/h5-6,8-9,22H,3-4,7,10H2,1-2H3,(H,25,26)
InChIKeyOHALNOQLZNMNLP-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.98
Rot. Bonds7

About 4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid

4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid (PubChem CID 166617858) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is 4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid
PubChem CID166617858
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC Name4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid
SMILESCOc1cc(-c2nc3ccc(Cl)c(C)n3c2NCCCC(=O)O)cc2c1OCO2
InChIInChI=1S/C20H20ClN3O5/c1-11-13(21)5-6-16-23-18(20(24(11)16)22-7-3-4-17(25)26)12-8-14(27-2)19-15(9-12)28-10-29-19/h5-6,8-9,22H,3-4,7,10H2,1-2H3,(H,25,26)
InChIKeyOHALNOQLZNMNLP-UHFFFAOYSA-N
XLogP3.98
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-3-chloro-5-fluoro-6-(7-methoxy-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 90437752
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
4-[[4-(1,3-benzodioxol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)-2-pyridinyl]amino]butanoic acid
CID 137307293
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117429748
[5-methoxy-2-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]phenyl] dihydrogen phosphate
CID 66678658
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
2-methoxy-5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-2H-triazol-4-yl]aniline
CID 59430123
2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]benzoate
CID 58712055
3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117383587
N-[2-methoxy-5-[3-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]phenyl]acetamide
CID 58712162
4-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117394975
1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610608

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid?
The IUPAC name of 4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid (CID 166617858) is 4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid?
The canonical SMILES for 4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid is COc1cc(-c2nc3ccc(Cl)c(C)n3c2NCCCC(=O)O)cc2c1OCO2.
What is the InChIKey of 4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid?
The InChIKey is OHALNOQLZNMNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5/c1-11-13(21)5-6-16-23-18(20(24(11)16)22-7-3-4-17(25)26)12-8-14(27-2)19-15(9-12)28-10-29-19/h5-6,8-9,22H,3-4,7,10H2,1-2H3,(H,25,26).
What are the key properties of 4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid?
4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid has a molecular weight of 417.85 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylimidazo[1,2-a]pyridin-3-yl]amino]butanoic acid is sourced from PubChem (CID 166617858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).