1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid

C21H22N4O4 — CID 2759949

IUPAC1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1ccc2nc(-c3cccc([N+](=O)[O-])c3)c(CN3CCC(C(=O)O)CC3)n2c1
InChIInChI=1S/C21H22N4O4/c1-14-5-6-19-22-20(16-3-2-4-17(11-16)25(28)29)18(24(19)12-14)13-23-9-7-15(8-10-23)21(26)27/h2-6,11-12,15H,7-10,13H2,1H3,(H,26,27)
InChIKeyJOTBWIVVCFIVPL-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.51
Rot. Bonds5

About 1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid

1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 2759949) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid
PubChem CID2759949
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1ccc2nc(-c3cccc([N+](=O)[O-])c3)c(CN3CCC(C(=O)O)CC3)n2c1
InChIInChI=1S/C21H22N4O4/c1-14-5-6-19-22-20(16-3-2-4-17(11-16)25(28)29)18(24(19)12-14)13-23-9-7-15(8-10-23)21(26)27/h2-6,11-12,15H,7-10,13H2,1H3,(H,26,27)
InChIKeyJOTBWIVVCFIVPL-UHFFFAOYSA-N
XLogP3.51
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methanol
CID 46220572
(4-methylphenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
CID 83288876
1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 83286700
(3-methoxycyclohexyl)-[4-[[2-(4-methylphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
CID 83277581
3,3-dimethyl-1-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]butan-1-one
CID 83286701
[(1R,3S)-3-methoxycyclohexyl]-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
CID 98444521
[(1S,3R)-3-methoxycyclohexyl]-[4-[[6-(3-methylphenyl)-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
CID 98444524
(3-methoxycyclohexyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
CID 83274408
3,6-dimethyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridine
CID 115403762
cyclobutyl-[4-[[2-(4-fluorophenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
CID 91634833
(2-fluorophenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
CID 83290156
[4-[(2,6-diphenylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 83290005

Frequently Asked Questions

What is the IUPAC name of 1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid (CID 2759949) is 1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid is Cc1ccc2nc(-c3cccc([N+](=O)[O-])c3)c(CN3CCC(C(=O)O)CC3)n2c1.
What is the InChIKey of 1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is JOTBWIVVCFIVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-14-5-6-19-22-20(16-3-2-4-17(11-16)25(28)29)18(24(19)12-14)13-23-9-7-15(8-10-23)21(26)27/h2-6,11-12,15H,7-10,13H2,1H3,(H,26,27).
What are the key properties of 1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid?
1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 2759949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).