Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 14:44:54 UTC |
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Update Date | 2022-11-23 22:29:17 UTC |
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HMDB ID | HMDB0255171 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | n-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide |
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Description | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide, also known as 1-methyl-5-carboxylamide-2-pyridone or n'-methyl-2-pyridone-5-carboxamide, belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. Based on a literature review very few articles have been published on n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically n-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C7H8N2O2/c1-8-7(11)5-2-3-6(10)9-4-5/h2-4H,1H3,(H,8,11)(H,9,10) |
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Synonyms | Value | Source |
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1-Methyl-5-carboxylamide-2-pyridone | MeSH | N'-methyl-2-pyridone-5-carboxamide | MeSH |
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Chemical Formula | C7H8N2O2 |
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Average Molecular Weight | 152.153 |
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Monoisotopic Molecular Weight | 152.058577506 |
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IUPAC Name | N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide |
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Traditional Name | N-methyl-6-oxo-1H-pyridine-3-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | CNC(=O)C1=CNC(=O)C=C1 |
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InChI Identifier | InChI=1S/C7H8N2O2/c1-8-7(11)5-2-3-6(10)9-4-5/h2-4H,1H3,(H,8,11)(H,9,10) |
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InChI Key | NBUNJDAKVMXXEF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | Pyridinecarboxylic acids and derivatives |
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Direct Parent | Nicotinamides |
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Alternative Parents | |
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Substituents | - Nicotinamide
- Dihydropyridine
- Pyridinone
- Hydropyridine
- Heteroaromatic compound
- Vinylogous amide
- Secondary carboxylic acid amide
- Lactam
- Carboxamide group
- Azacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 132.477 | 30932474 | DeepCCS | [M-H]- | 128.657 | 30932474 | DeepCCS | [M-2H]- | 166.307 | 30932474 | DeepCCS | [M+Na]+ | 141.846 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TMS,isomer #1 | CN(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C | 1678.1 | Semi standard non polar | 33892256 | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TMS,isomer #1 | CN(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C | 1712.7 | Standard non polar | 33892256 | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TMS,isomer #1 | CN(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C | 2100.3 | Standard polar | 33892256 | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TMS,isomer #2 | CNC(=O)C1=CN([Si](C)(C)C)C(=O)C=C1 | 1794.2 | Semi standard non polar | 33892256 | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TMS,isomer #2 | CNC(=O)C1=CN([Si](C)(C)C)C(=O)C=C1 | 1847.8 | Standard non polar | 33892256 | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TMS,isomer #2 | CNC(=O)C1=CN([Si](C)(C)C)C(=O)C=C1 | 2189.0 | Standard polar | 33892256 | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,2TMS,isomer #1 | CN(C(=O)C1=CN([Si](C)(C)C)C(=O)C=C1)[Si](C)(C)C | 1830.4 | Semi standard non polar | 33892256 | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,2TMS,isomer #1 | CN(C(=O)C1=CN([Si](C)(C)C)C(=O)C=C1)[Si](C)(C)C | 1903.5 | Standard non polar | 33892256 | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,2TMS,isomer #1 | CN(C(=O)C1=CN([Si](C)(C)C)C(=O)C=C1)[Si](C)(C)C | 1967.8 | Standard polar | 33892256 | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TBDMS,isomer #1 | CN(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C(C)(C)C | 1947.8 | Semi standard non polar | 33892256 | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TBDMS,isomer #1 | CN(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C(C)(C)C | 1924.0 | Standard non polar | 33892256 | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TBDMS,isomer #1 | CN(C(=O)C1=C[NH]C(=O)C=C1)[Si](C)(C)C(C)(C)C | 2252.5 | Standard polar | 33892256 | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TBDMS,isomer #2 | CNC(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C1 | 2035.6 | Semi standard non polar | 33892256 | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TBDMS,isomer #2 | CNC(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C1 | 2040.0 | Standard non polar | 33892256 | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,1TBDMS,isomer #2 | CNC(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C1 | 2274.8 | Standard polar | 33892256 | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,2TBDMS,isomer #1 | CN(C(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C1)[Si](C)(C)C(C)(C)C | 2296.5 | Semi standard non polar | 33892256 | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,2TBDMS,isomer #1 | CN(C(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C1)[Si](C)(C)C(C)(C)C | 2292.4 | Standard non polar | 33892256 | n-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide,2TBDMS,isomer #1 | CN(C(=O)C1=CN([Si](C)(C)C(C)(C)C)C(=O)C=C1)[Si](C)(C)C(C)(C)C | 2206.5 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - n-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-2900000000-a00b0cd79c63ecde43d3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - n-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
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