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 15:36:33 UTC |
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Update Date | 2021-09-26 23:10:53 UTC |
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HMDB ID | HMDB0255767 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-(1-Adamantyl)quinoxaline-2-carboxamide |
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Description | NPS 2390 belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Based on a literature review a significant number of articles have been published on NPS 2390. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(1-adamantyl)quinoxaline-2-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(1-Adamantyl)quinoxaline-2-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 | O=C(NC12CC3CC(CC(C3)C1)C2)C1=NC2=CC=CC=C2N=C1 InChI=1S/C19H21N3O/c23-18(17-11-20-15-3-1-2-4-16(15)21-17)22-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,11-14H,5-10H2,(H,22,23) |
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Synonyms | Value | Source |
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2-Quinoxaline-carboxamide-N-adamantan-1-yl | MeSH |
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Chemical Formula | C19H21N3O |
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Average Molecular Weight | 307.397 |
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Monoisotopic Molecular Weight | 307.168462308 |
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IUPAC Name | N-(adamantan-1-yl)quinoxaline-2-carboxamide |
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Traditional Name | N-(adamantan-1-yl)quinoxaline-2-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | O=C(NC12CC3CC(CC(C3)C1)C2)C1=NC2=CC=CC=C2N=C1 |
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InChI Identifier | InChI=1S/C19H21N3O/c23-18(17-11-20-15-3-1-2-4-16(15)21-17)22-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,11-14H,5-10H2,(H,22,23) |
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InChI Key | ZKFVOZCCAXQXBU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazanaphthalenes |
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Sub Class | Benzodiazines |
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Direct Parent | Quinoxalines |
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Alternative Parents | |
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Substituents | - Quinoxaline
- Pyrazine carboxylic acid or derivatives
- Pyrazinecarboxamide
- 2-heteroaryl carboxamide
- Benzenoid
- Pyrazine
- Heteroaromatic compound
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen 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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N-(1-Adamantyl)quinoxaline-2-carboxamide,1TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CN=C2C=CC=CC2=N1)C12CC3CC(CC(C3)C1)C2 | 2881.8 | Semi standard non polar | 33892256 | N-(1-Adamantyl)quinoxaline-2-carboxamide,1TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CN=C2C=CC=CC2=N1)C12CC3CC(CC(C3)C1)C2 | 2774.3 | Standard non polar | 33892256 | N-(1-Adamantyl)quinoxaline-2-carboxamide,1TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CN=C2C=CC=CC2=N1)C12CC3CC(CC(C3)C1)C2 | 3588.8 | Standard polar | 33892256 | N-(1-Adamantyl)quinoxaline-2-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CN=C2C=CC=CC2=N1)C12CC3CC(CC(C3)C1)C2 | 3133.3 | Semi standard non polar | 33892256 | N-(1-Adamantyl)quinoxaline-2-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CN=C2C=CC=CC2=N1)C12CC3CC(CC(C3)C1)C2 | 2977.2 | Standard non polar | 33892256 | N-(1-Adamantyl)quinoxaline-2-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CN=C2C=CC=CC2=N1)C12CC3CC(CC(C3)C1)C2 | 3690.9 | Standard polar | 33892256 |
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