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 18:31:30 UTC |
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Update Date | 2021-09-26 23:13:56 UTC |
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HMDB ID | HMDB0257514 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Methyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide |
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Description | 3-methyl-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboximidic acid belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review very few articles have been published on 3-methyl-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-methyl-2-phenyl-n-[(1s)-1-phenylpropyl]quinoline-4-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Methyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-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 | CCC(NC(=O)C1=C(C)C(=NC2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29) |
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Synonyms | Value | Source |
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3-Methyl-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboximidate | Generator |
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Chemical Formula | C26H24N2O |
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Average Molecular Weight | 380.491 |
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Monoisotopic Molecular Weight | 380.188863401 |
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IUPAC Name | 3-methyl-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide |
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Traditional Name | 3-methyl-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | CCC(NC(=O)C1=C(C)C(=NC2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29) |
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InChI Key | MQNYRKWJSMQECI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Phenylquinolines |
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Direct Parent | Phenylquinolines |
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Alternative Parents | |
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Substituents | - Phenylquinoline
- Quinoline-4-carboxamide
- 2-phenylpyridine
- Phenylpropane
- Pyridine carboxylic acid or derivatives
- Methylpyridine
- Monocyclic benzene moiety
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-Methyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide,1TMS,isomer #1 | CCC(C1=CC=CC=C1)N(C(=O)C1=C(C)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C | 3269.0 | Semi standard non polar | 33892256 | 3-Methyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide,1TMS,isomer #1 | CCC(C1=CC=CC=C1)N(C(=O)C1=C(C)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C | 2887.3 | Standard non polar | 33892256 | 3-Methyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide,1TMS,isomer #1 | CCC(C1=CC=CC=C1)N(C(=O)C1=C(C)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C | 4163.5 | Standard polar | 33892256 | 3-Methyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide,1TBDMS,isomer #1 | CCC(C1=CC=CC=C1)N(C(=O)C1=C(C)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3492.8 | Semi standard non polar | 33892256 | 3-Methyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide,1TBDMS,isomer #1 | CCC(C1=CC=CC=C1)N(C(=O)C1=C(C)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3104.2 | Standard non polar | 33892256 | 3-Methyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide,1TBDMS,isomer #1 | CCC(C1=CC=CC=C1)N(C(=O)C1=C(C)C(C2=CC=CC=C2)=NC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 4177.7 | Standard polar | 33892256 |
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