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 22:23:14 UTC |
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Update Date | 2021-09-26 23:17:18 UTC |
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HMDB ID | HMDB0259635 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide |
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Description | N-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboximidic acid belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides. Based on a literature review very few articles have been published on N-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1h-pyrrole-3-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-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 | CC1(C)NC(C)(C)C(=C1)C(=O)NCCCN1C(=O)C2=CC=CC=C2C1=O InChI=1S/C20H25N3O3/c1-19(2)12-15(20(3,4)22-19)16(24)21-10-7-11-23-17(25)13-8-5-6-9-14(13)18(23)26/h5-6,8-9,12,22H,7,10-11H2,1-4H3,(H,21,24) |
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Synonyms | Value | Source |
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N-[3-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboximidate | Generator |
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Chemical Formula | C20H25N3O3 |
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Average Molecular Weight | 355.438 |
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Monoisotopic Molecular Weight | 355.189591677 |
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IUPAC Name | N-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide |
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Traditional Name | N-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)NC(C)(C)C(=C1)C(=O)NCCCN1C(=O)C2=CC=CC=C2C1=O |
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InChI Identifier | InChI=1S/C20H25N3O3/c1-19(2)12-15(20(3,4)22-19)16(24)21-10-7-11-23-17(25)13-8-5-6-9-14(13)18(23)26/h5-6,8-9,12,22H,7,10-11H2,1-4H3,(H,21,24) |
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InChI Key | QBEQMOQXAHTSRR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Isoindoles and derivatives |
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Sub Class | Isoindolines |
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Direct Parent | Phthalimides |
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Alternative Parents | |
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Substituents | - Phthalimide
- Isoindole
- Pyrroline carboxylic acid or derivatives
- Carboxylic acid imide, n-substituted
- Benzenoid
- Carboxylic acid imide
- Pyrroline
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Carboxamide group
- Azacycle
- Secondary amine
- Carboxylic acid derivative
- Secondary aliphatic amine
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Amine
- Organooxygen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxide
- 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide | CC1(C)NC(C)(C)C(=C1)C(=O)NCCCN1C(=O)C2=CC=CC=C2C1=O | 4253.5 | Standard polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide | CC1(C)NC(C)(C)C(=C1)C(=O)NCCCN1C(=O)C2=CC=CC=C2C1=O | 3233.5 | Standard non polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide | CC1(C)NC(C)(C)C(=C1)C(=O)NCCCN1C(=O)C2=CC=CC=C2C1=O | 2883.8 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,1TMS,isomer #1 | CC1(C)C=C(C(=O)NCCCN2C(=O)C3=CC=CC=C3C2=O)C(C)(C)N1[Si](C)(C)C | 2951.6 | Semi standard non polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,1TMS,isomer #1 | CC1(C)C=C(C(=O)NCCCN2C(=O)C3=CC=CC=C3C2=O)C(C)(C)N1[Si](C)(C)C | 2914.3 | Standard non polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,1TMS,isomer #1 | CC1(C)C=C(C(=O)NCCCN2C(=O)C3=CC=CC=C3C2=O)C(C)(C)N1[Si](C)(C)C | 3564.9 | Standard polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,1TMS,isomer #2 | CC1(C)C=C(C(=O)N(CCCN2C(=O)C3=CC=CC=C3C2=O)[Si](C)(C)C)C(C)(C)N1 | 2893.1 | Semi standard non polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,1TMS,isomer #2 | CC1(C)C=C(C(=O)N(CCCN2C(=O)C3=CC=CC=C3C2=O)[Si](C)(C)C)C(C)(C)N1 | 2732.9 | Standard non polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,1TMS,isomer #2 | CC1(C)C=C(C(=O)N(CCCN2C(=O)C3=CC=CC=C3C2=O)[Si](C)(C)C)C(C)(C)N1 | 3443.1 | Standard polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,2TMS,isomer #1 | CC1(C)C=C(C(=O)N(CCCN2C(=O)C3=CC=CC=C3C2=O)[Si](C)(C)C)C(C)(C)N1[Si](C)(C)C | 2981.3 | Semi standard non polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,2TMS,isomer #1 | CC1(C)C=C(C(=O)N(CCCN2C(=O)C3=CC=CC=C3C2=O)[Si](C)(C)C)C(C)(C)N1[Si](C)(C)C | 2871.3 | Standard non polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,2TMS,isomer #1 | CC1(C)C=C(C(=O)N(CCCN2C(=O)C3=CC=CC=C3C2=O)[Si](C)(C)C)C(C)(C)N1[Si](C)(C)C | 3421.8 | Standard polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,1TBDMS,isomer #1 | CC1(C)C=C(C(=O)NCCCN2C(=O)C3=CC=CC=C3C2=O)C(C)(C)N1[Si](C)(C)C(C)(C)C | 3154.3 | Semi standard non polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,1TBDMS,isomer #1 | CC1(C)C=C(C(=O)NCCCN2C(=O)C3=CC=CC=C3C2=O)C(C)(C)N1[Si](C)(C)C(C)(C)C | 3117.9 | Standard non polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,1TBDMS,isomer #1 | CC1(C)C=C(C(=O)NCCCN2C(=O)C3=CC=CC=C3C2=O)C(C)(C)N1[Si](C)(C)C(C)(C)C | 3631.9 | Standard polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,1TBDMS,isomer #2 | CC1(C)C=C(C(=O)N(CCCN2C(=O)C3=CC=CC=C3C2=O)[Si](C)(C)C(C)(C)C)C(C)(C)N1 | 3091.5 | Semi standard non polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,1TBDMS,isomer #2 | CC1(C)C=C(C(=O)N(CCCN2C(=O)C3=CC=CC=C3C2=O)[Si](C)(C)C(C)(C)C)C(C)(C)N1 | 2944.6 | Standard non polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,1TBDMS,isomer #2 | CC1(C)C=C(C(=O)N(CCCN2C(=O)C3=CC=CC=C3C2=O)[Si](C)(C)C(C)(C)C)C(C)(C)N1 | 3537.9 | Standard polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,2TBDMS,isomer #1 | CC1(C)C=C(C(=O)N(CCCN2C(=O)C3=CC=CC=C3C2=O)[Si](C)(C)C(C)(C)C)C(C)(C)N1[Si](C)(C)C(C)(C)C | 3380.6 | Semi standard non polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,2TBDMS,isomer #1 | CC1(C)C=C(C(=O)N(CCCN2C(=O)C3=CC=CC=C3C2=O)[Si](C)(C)C(C)(C)C)C(C)(C)N1[Si](C)(C)C(C)(C)C | 3268.4 | Standard non polar | 33892256 | N-[3-(1,3-Dioxoisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide,2TBDMS,isomer #1 | CC1(C)C=C(C(=O)N(CCCN2C(=O)C3=CC=CC=C3C2=O)[Si](C)(C)C(C)(C)C)C(C)(C)N1[Si](C)(C)C(C)(C)C | 3555.2 | Standard polar | 33892256 |
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