1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate

C21H22ClN3O3 — CID 7016683

IUPAC1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCOc1cccc(-c2nc3ccc(Cl)cn3c2C[NH+]2CCC(C(=O)[O-])CC2)c1
InChIInChI=1S/C21H22ClN3O3/c1-28-17-4-2-3-15(11-17)20-18(25-12-16(22)5-6-19(25)23-20)13-24-9-7-14(8-10-24)21(26)27/h2-6,11-12,14H,7-10,13H2,1H3,(H,26,27)
InChIKeyPLOBHGLVRWMEIL-UHFFFAOYSA-N
MW399.88 g/mol
LogP1.21
Rot. Bonds5

About 1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate

1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate (PubChem CID 7016683) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate
PubChem CID7016683
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCOc1cccc(-c2nc3ccc(Cl)cn3c2C[NH+]2CCC(C(=O)[O-])CC2)c1
InChIInChI=1S/C21H22ClN3O3/c1-28-17-4-2-3-15(11-17)20-18(25-12-16(22)5-6-19(25)23-20)13-24-9-7-14(8-10-24)21(26)27/h2-6,11-12,14H,7-10,13H2,1H3,(H,26,27)
InChIKeyPLOBHGLVRWMEIL-UHFFFAOYSA-N
XLogP1.21
TPSA71.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

1-[(6-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 40638712
1-[(6-chloro-2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 39148341
(E)-3-[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoate
CID 7023768
6-chloro-2-(4-methoxyphenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine
CID 7023756
1-[[2-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7023786
3-(hydroxymethyl)-2-(3-methoxyphenyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 46224342
1-[[6-bromo-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7016696
1-[[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7016715
[2-(3-methoxyphenyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanol
CID 46224159
2-[2-(3-methoxyphenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]acetonitrile
CID 93203563
cyclopentyl-[4-[2-[2-(3-methoxyphenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]ethyl]piperazin-1-yl]methanone
CID 144747975
6-chloro-2-(4-nitrophenyl)-3-(piperazine-1,4-diium-1-ylmethyl)imidazo[1,2-a]pyridine
CID 7023754

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of 1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate (CID 7016683) is 1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for 1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate is COc1cccc(-c2nc3ccc(Cl)cn3c2C[NH+]2CCC(C(=O)[O-])CC2)c1.
What is the InChIKey of 1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is PLOBHGLVRWMEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-28-17-4-2-3-15(11-17)20-18(25-12-16(22)5-6-19(25)23-20)13-24-9-7-14(8-10-24)21(26)27/h2-6,11-12,14H,7-10,13H2,1H3,(H,26,27).
What are the key properties of 1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate?
1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 399.88 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-2-(3-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7016683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).