5,7,8-trideuterio-N-[dideuterio(phenyl)methyl]-2-methyl-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide

C17H18N3O+ — CID 155924095

IUPAC5,7,8-trideuterio-N-[dideuterio(phenyl)methyl]-2-methyl-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide
SMILES[2H]C1=C(C([2H])([2H])[2H])C([2H])=[N+]2C(=NC(C)=C2C(=O)NC([2H])([2H])c2ccccc2)C1[2H]
InChIInChI=1S/C17H17N3O/c1-12-8-9-15-19-13(2)16(20(15)11-12)17(21)18-10-14-6-4-3-5-7-14/h3-8,11H,9-10H2,1-2H3/p+1/i1D3,8D,9D,10D2,11D
InChIKeyGEMXFFLOUSIQIR-SZJGQXGFSA-O
MW288.40 g/mol
LogP2.38
Rot. Bonds4

About 5,7,8-trideuterio-N-[dideuterio(phenyl)methyl]-2-methyl-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide

5,7,8-trideuterio-N-[dideuterio(phenyl)methyl]-2-methyl-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide (PubChem CID 155924095) has the molecular formula C17H18N3O+ and a molecular weight of 288.40 g/mol. Its IUPAC name is 5,7,8-trideuterio-N-[dideuterio(phenyl)methyl]-2-methyl-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide.

Molecular Properties

Compound Name5,7,8-trideuterio-N-[dideuterio(phenyl)methyl]-2-methyl-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide
PubChem CID155924095
Molecular FormulaC17H18N3O+
Molecular Weight288.40 g/mol
Exact Mass288.19
IUPAC Name5,7,8-trideuterio-N-[dideuterio(phenyl)methyl]-2-methyl-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide
SMILES[2H]C1=C(C([2H])([2H])[2H])C([2H])=[N+]2C(=NC(C)=C2C(=O)NC([2H])([2H])c2ccccc2)C1[2H]
InChIInChI=1S/C17H17N3O/c1-12-8-9-15-19-13(2)16(20(15)11-12)17(21)18-10-14-6-4-3-5-7-14/h3-8,11H,9-10H2,1-2H3/p+1/i1D3,8D,9D,10D2,11D
InChIKeyGEMXFFLOUSIQIR-SZJGQXGFSA-O
XLogP2.38
TPSA44.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 764881
2-{[benzyl(methyl)amino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 45851229
7-Benzyl-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 135553026
N-(4-fluorobenzyl)-2-(6-oxo-4-propylpyrimidin-1(6H)-yl)acetamide
CID 45535108
N-(4-fluorobenzyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49807271
6-ethyl-2-(3-fluorophenyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrimidin-4(3H)-one
CID 49813859
6-ethyl-2-(3-fluorophenyl)-3-[2-oxo-2-(piperidin-1-yl)ethyl]pyrimidin-4(3H)-one
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6-ethyl-2-(4-fluorophenyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrimidin-4(3H)-one
CID 49813998
6-ethyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2-phenylpyrimidin-4(3H)-one
CID 49816721
6-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2-phenylpyrimidin-4(3H)-one
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Frequently Asked Questions

What is the IUPAC name of 5,7,8-trideuterio-N-[dideuterio(phenyl)methyl]-2-methyl-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
The IUPAC name of 5,7,8-trideuterio-N-[dideuterio(phenyl)methyl]-2-methyl-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide (CID 155924095) is 5,7,8-trideuterio-N-[dideuterio(phenyl)methyl]-2-methyl-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide.
What is the SMILES notation for 5,7,8-trideuterio-N-[dideuterio(phenyl)methyl]-2-methyl-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
The canonical SMILES for 5,7,8-trideuterio-N-[dideuterio(phenyl)methyl]-2-methyl-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide is [2H]C1=C(C([2H])([2H])[2H])C([2H])=[N+]2C(=NC(C)=C2C(=O)NC([2H])([2H])c2ccccc2)C1[2H].
What is the InChIKey of 5,7,8-trideuterio-N-[dideuterio(phenyl)methyl]-2-methyl-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
The InChIKey is GEMXFFLOUSIQIR-SZJGQXGFSA-O. The full InChI is InChI=1S/C17H17N3O/c1-12-8-9-15-19-13(2)16(20(15)11-12)17(21)18-10-14-6-4-3-5-7-14/h3-8,11H,9-10H2,1-2H3/p+1/i1D3,8D,9D,10D2,11D.
What are the key properties of 5,7,8-trideuterio-N-[dideuterio(phenyl)methyl]-2-methyl-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
5,7,8-trideuterio-N-[dideuterio(phenyl)methyl]-2-methyl-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide has a molecular weight of 288.40 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,8-trideuterio-N-[dideuterio(phenyl)methyl]-2-methyl-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide is sourced from PubChem (CID 155924095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).