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 07:32:04 UTC |
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Update Date | 2021-09-26 23:01:59 UTC |
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HMDB ID | HMDB0250504 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one |
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Description | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review a small amount of articles have been published on 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(1,2,5,6-tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one 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=C1NC2=C(NC=C2C2=CCNCC2)C=C1 InChI=1S/C12H13N3O/c16-11-2-1-10-12(15-11)9(7-14-10)8-3-5-13-6-4-8/h1-3,7,13-14H,4-6H2,(H,15,16) |
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Synonyms | Not Available |
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Chemical Formula | C12H13N3O |
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Average Molecular Weight | 215.256 |
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Monoisotopic Molecular Weight | 215.105862051 |
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IUPAC Name | 3-(1,2,3,6-tetrahydropyridin-4-yl)-1H,4H,5H-pyrrolo[3,2-b]pyridin-5-one |
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Traditional Name | 3-(1,2,3,6-tetrahydropyridin-4-yl)-1H,4H-pyrrolo[3,2-b]pyridin-5-one |
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CAS Registry Number | Not Available |
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SMILES | O=C1NC2=C(NC=C2C2=CCNCC2)C=C1 |
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InChI Identifier | InChI=1S/C12H13N3O/c16-11-2-1-10-12(15-11)9(7-14-10)8-3-5-13-6-4-8/h1-3,7,13-14H,4-6H2,(H,15,16) |
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InChI Key | PJYVGMRFPFNZCT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrrolopyridines. Pyrrolopyridines are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolopyridines |
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Sub Class | Not Available |
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Direct Parent | Pyrrolopyridines |
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Alternative Parents | |
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Substituents | - Pyrrolopyridine
- Hydroxypyridine
- Hydropyridine
- Pyridine
- Substituted pyrrole
- Pyrrole
- Heteroaromatic compound
- Secondary aliphatic amine
- Azacycle
- Secondary amine
- Amine
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one | O=C1NC2=C(NC=C2C2=CCNCC2)C=C1 | 3271.5 | Standard polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one | O=C1NC2=C(NC=C2C2=CCNCC2)C=C1 | 2421.6 | Standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one | O=C1NC2=C(NC=C2C2=CCNCC2)C=C1 | 2663.5 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)C=CC2=C1C(C1=CCNCC1)=C[NH]2 | 2487.9 | Semi standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)C=CC2=C1C(C1=CCNCC1)=C[NH]2 | 2311.4 | Standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)C=CC2=C1C(C1=CCNCC1)=C[NH]2 | 3107.8 | Standard polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TMS,isomer #2 | C[Si](C)(C)N1C=C(C2=CCNCC2)C2=C1C=CC(=O)[NH]2 | 2486.8 | Semi standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TMS,isomer #2 | C[Si](C)(C)N1C=C(C2=CCNCC2)C2=C1C=CC(=O)[NH]2 | 2313.6 | Standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TMS,isomer #2 | C[Si](C)(C)N1C=C(C2=CCNCC2)C2=C1C=CC(=O)[NH]2 | 3091.8 | Standard polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TMS,isomer #3 | C[Si](C)(C)N1CC=C(C2=C[NH]C3=C2[NH]C(=O)C=C3)CC1 | 2547.8 | Semi standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TMS,isomer #3 | C[Si](C)(C)N1CC=C(C2=C[NH]C3=C2[NH]C(=O)C=C3)CC1 | 2512.7 | Standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TMS,isomer #3 | C[Si](C)(C)N1CC=C(C2=C[NH]C3=C2[NH]C(=O)C=C3)CC1 | 3115.8 | Standard polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TMS,isomer #1 | C[Si](C)(C)N1C=C(C2=CCNCC2)C2=C1C=CC(=O)N2[Si](C)(C)C | 2526.4 | Semi standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TMS,isomer #1 | C[Si](C)(C)N1C=C(C2=CCNCC2)C2=C1C=CC(=O)N2[Si](C)(C)C | 2420.0 | Standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TMS,isomer #1 | C[Si](C)(C)N1C=C(C2=CCNCC2)C2=C1C=CC(=O)N2[Si](C)(C)C | 2945.1 | Standard polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TMS,isomer #2 | C[Si](C)(C)N1CC=C(C2=C[NH]C3=C2N([Si](C)(C)C)C(=O)C=C3)CC1 | 2587.8 | Semi standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TMS,isomer #2 | C[Si](C)(C)N1CC=C(C2=C[NH]C3=C2N([Si](C)(C)C)C(=O)C=C3)CC1 | 2601.9 | Standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TMS,isomer #2 | C[Si](C)(C)N1CC=C(C2=C[NH]C3=C2N([Si](C)(C)C)C(=O)C=C3)CC1 | 2937.6 | Standard polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TMS,isomer #3 | C[Si](C)(C)N1CC=C(C2=CN([Si](C)(C)C)C3=C2[NH]C(=O)C=C3)CC1 | 2575.0 | Semi standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TMS,isomer #3 | C[Si](C)(C)N1CC=C(C2=CN([Si](C)(C)C)C3=C2[NH]C(=O)C=C3)CC1 | 2633.8 | Standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TMS,isomer #3 | C[Si](C)(C)N1CC=C(C2=CN([Si](C)(C)C)C3=C2[NH]C(=O)C=C3)CC1 | 2940.6 | Standard polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,3TMS,isomer #1 | C[Si](C)(C)N1CC=C(C2=CN([Si](C)(C)C)C3=C2N([Si](C)(C)C)C(=O)C=C3)CC1 | 2610.7 | Semi standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,3TMS,isomer #1 | C[Si](C)(C)N1CC=C(C2=CN([Si](C)(C)C)C3=C2N([Si](C)(C)C)C(=O)C=C3)CC1 | 2701.2 | Standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,3TMS,isomer #1 | C[Si](C)(C)N1CC=C(C2=CN([Si](C)(C)C)C3=C2N([Si](C)(C)C)C(=O)C=C3)CC1 | 2808.2 | Standard polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)C=CC2=C1C(C1=CCNCC1)=C[NH]2 | 2638.5 | Semi standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)C=CC2=C1C(C1=CCNCC1)=C[NH]2 | 2513.1 | Standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)C=CC2=C1C(C1=CCNCC1)=C[NH]2 | 3210.1 | Standard polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=C(C2=CCNCC2)C2=C1C=CC(=O)[NH]2 | 2662.9 | Semi standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=C(C2=CCNCC2)C2=C1C=CC(=O)[NH]2 | 2510.8 | Standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=C(C2=CCNCC2)C2=C1C=CC(=O)[NH]2 | 3209.8 | Standard polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1CC=C(C2=C[NH]C3=C2[NH]C(=O)C=C3)CC1 | 2761.0 | Semi standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1CC=C(C2=C[NH]C3=C2[NH]C(=O)C=C3)CC1 | 2722.5 | Standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1CC=C(C2=C[NH]C3=C2[NH]C(=O)C=C3)CC1 | 3306.6 | Standard polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=C(C2=CCNCC2)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C | 2911.2 | Semi standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=C(C2=CCNCC2)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C | 2813.7 | Standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=C(C2=CCNCC2)C2=C1C=CC(=O)N2[Si](C)(C)C(C)(C)C | 3069.0 | Standard polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CC=C(C2=C[NH]C3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3)CC1 | 2957.3 | Semi standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CC=C(C2=C[NH]C3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3)CC1 | 2997.1 | Standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CC=C(C2=C[NH]C3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3)CC1 | 3125.5 | Standard polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1CC=C(C2=CN([Si](C)(C)C(C)(C)C)C3=C2[NH]C(=O)C=C3)CC1 | 2995.5 | Semi standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1CC=C(C2=CN([Si](C)(C)C(C)(C)C)C3=C2[NH]C(=O)C=C3)CC1 | 3026.2 | Standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1CC=C(C2=CN([Si](C)(C)C(C)(C)C)C3=C2[NH]C(=O)C=C3)CC1 | 3138.2 | Standard polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CC=C(C2=CN([Si](C)(C)C(C)(C)C)C3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3)CC1 | 3210.2 | Semi standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CC=C(C2=CN([Si](C)(C)C(C)(C)C)C3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3)CC1 | 3256.3 | Standard non polar | 33892256 | 3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CC=C(C2=CN([Si](C)(C)C(C)(C)C)C3=C2N([Si](C)(C)C(C)(C)C)C(=O)C=C3)CC1 | 3078.6 | Standard polar | 33892256 |
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