ethyl 7-[(dimethylamino)methyl]-8-hydroxy-2,3-dimethyl-1H-imidazo[1,2-a]pyridin-4-ium-6-carboxylate

C15H22N3O3+ — CID 69404927

IUPACethyl 7-[(dimethylamino)methyl]-8-hydroxy-2,3-dimethyl-1H-imidazo[1,2-a]pyridin-4-ium-6-carboxylate
SMILESCCOC(=O)c1c[n+]2c(C)c(C)[nH]c2c(O)c1CN(C)C
InChIInChI=1S/C15H21N3O3/c1-6-21-15(20)12-8-18-10(3)9(2)16-14(18)13(19)11(12)7-17(4)5/h8,19H,6-7H2,1-5H3/p+1
InChIKeyIKDGZBZYXOTEIO-UHFFFAOYSA-O
MW292.36 g/mol
LogP1.31
Rot. Bonds4

About ethyl 7-[(dimethylamino)methyl]-8-hydroxy-2,3-dimethyl-1H-imidazo[1,2-a]pyridin-4-ium-6-carboxylate

ethyl 7-[(dimethylamino)methyl]-8-hydroxy-2,3-dimethyl-1H-imidazo[1,2-a]pyridin-4-ium-6-carboxylate (PubChem CID 69404927) has the molecular formula C15H22N3O3+ and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 7-[(dimethylamino)methyl]-8-hydroxy-2,3-dimethyl-1H-imidazo[1,2-a]pyridin-4-ium-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(dimethylamino)methyl]-8-hydroxy-2,3-dimethyl-1H-imidazo[1,2-a]pyridin-4-ium-6-carboxylate
PubChem CID69404927
Molecular FormulaC15H22N3O3+
Molecular Weight292.36 g/mol
Exact Mass292.17
IUPAC Nameethyl 7-[(dimethylamino)methyl]-8-hydroxy-2,3-dimethyl-1H-imidazo[1,2-a]pyridin-4-ium-6-carboxylate
SMILESCCOC(=O)c1c[n+]2c(C)c(C)[nH]c2c(O)c1CN(C)C
InChIInChI=1S/C15H21N3O3/c1-6-21-15(20)12-8-18-10(3)9(2)16-14(18)13(19)11(12)7-17(4)5/h8,19H,6-7H2,1-5H3/p+1
InChIKeyIKDGZBZYXOTEIO-UHFFFAOYSA-O
XLogP1.31
TPSA69.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,6-bis[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;dihydrochloride
CID 13181226
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-6-methoxy-2-methyl-1H-indole-3-carboxylate;hydrochloride
CID 134117987
diethyl 5-hydroxy-1,6-dimethylpyridin-1-ium-3,4-dicarboxylate chloride
CID 134914041
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 1405662
ethyl 3-amino-2-hydroxy-6-oxo-1H-pyridine-4-carboxylate
CID 71434385
ethyl 6-[(dimethylamino)methyl]-5-hydroxy-2-methyl-1H-indole-3-carboxylate;hydrochloride
CID 134108985
diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate
CID 21031386
ethyl 8-[(dimethylamino)methyl]-9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
CID 121384978
ethyl 6-(difluoromethyl)-3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 133093299
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 907671

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(dimethylamino)methyl]-8-hydroxy-2,3-dimethyl-1H-imidazo[1,2-a]pyridin-4-ium-6-carboxylate?
The IUPAC name of ethyl 7-[(dimethylamino)methyl]-8-hydroxy-2,3-dimethyl-1H-imidazo[1,2-a]pyridin-4-ium-6-carboxylate (CID 69404927) is ethyl 7-[(dimethylamino)methyl]-8-hydroxy-2,3-dimethyl-1H-imidazo[1,2-a]pyridin-4-ium-6-carboxylate.
What is the SMILES notation for ethyl 7-[(dimethylamino)methyl]-8-hydroxy-2,3-dimethyl-1H-imidazo[1,2-a]pyridin-4-ium-6-carboxylate?
The canonical SMILES for ethyl 7-[(dimethylamino)methyl]-8-hydroxy-2,3-dimethyl-1H-imidazo[1,2-a]pyridin-4-ium-6-carboxylate is CCOC(=O)c1c[n+]2c(C)c(C)[nH]c2c(O)c1CN(C)C.
What is the InChIKey of ethyl 7-[(dimethylamino)methyl]-8-hydroxy-2,3-dimethyl-1H-imidazo[1,2-a]pyridin-4-ium-6-carboxylate?
The InChIKey is IKDGZBZYXOTEIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N3O3/c1-6-21-15(20)12-8-18-10(3)9(2)16-14(18)13(19)11(12)7-17(4)5/h8,19H,6-7H2,1-5H3/p+1.
What are the key properties of ethyl 7-[(dimethylamino)methyl]-8-hydroxy-2,3-dimethyl-1H-imidazo[1,2-a]pyridin-4-ium-6-carboxylate?
ethyl 7-[(dimethylamino)methyl]-8-hydroxy-2,3-dimethyl-1H-imidazo[1,2-a]pyridin-4-ium-6-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(dimethylamino)methyl]-8-hydroxy-2,3-dimethyl-1H-imidazo[1,2-a]pyridin-4-ium-6-carboxylate is sourced from PubChem (CID 69404927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).