Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:33:18 UTC |
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Updated at | 2022-09-09 22:33:18 UTC |
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NP-MRD ID | NP0291451 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-{3-[11-methyl-10-(prop-2-en-1-yl)-7,11-diazatricyclo[7.3.1.0²,⁷]tridecan-8-yl]-5,6-dihydro-4h-pyridin-1-yl}ethanone |
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Description | 1-{5-[11-Methyl-10-(prop-2-en-1-yl)-7,11-diazatricyclo[7.3.1.0²,⁷]Tridecan-8-yl]-1,2,3,4-tetrahydropyridin-1-yl}ethan-1-one belongs to the class of organic compounds known as quinolizidines. Quinolizidines are compounds containing a quinolizidine moiety, which is a octahydro-2H-quinolizine derivative. 1-{5-[11-Methyl-10-(prop-2-en-1-yl)-7,11-diazatricyclo[7.3.1.0²,⁷]Tridecan-8-yl]-1,2,3,4-tetrahydropyridin-1-yl}ethan-1-one is a very strong basic compound (based on its pKa). |
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Structure | CN1CC2CC(C1CC=C)C(N1CCCCC21)C1=CN(CCC1)C(C)=O InChI=1S/C22H35N3O/c1-4-8-21-19-13-18(14-23(21)3)20-10-5-6-12-25(20)22(19)17-9-7-11-24(15-17)16(2)26/h4,15,18-22H,1,5-14H2,2-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H35N3O |
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Average Mass | 357.5420 Da |
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Monoisotopic Mass | 357.27801 Da |
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IUPAC Name | 1-{5-[11-methyl-10-(prop-2-en-1-yl)-7,11-diazatricyclo[7.3.1.0²,⁷]tridecan-8-yl]-1,2,3,4-tetrahydropyridin-1-yl}ethan-1-one |
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Traditional Name | 1-{3-[11-methyl-10-(prop-2-en-1-yl)-7,11-diazatricyclo[7.3.1.0²,⁷]tridecan-8-yl]-5,6-dihydro-4H-pyridin-1-yl}ethanone |
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CAS Registry Number | Not Available |
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SMILES | CN1CC2CC(C1CC=C)C(N1CCCCC21)C1=CN(CCC1)C(C)=O |
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InChI Identifier | InChI=1S/C22H35N3O/c1-4-8-21-19-13-18(14-23(21)3)20-10-5-6-12-25(20)22(19)17-9-7-11-24(15-17)16(2)26/h4,15,18-22H,1,5-14H2,2-3H3 |
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InChI Key | NGYQGPQSBNFVQF-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as quinolizidines. Quinolizidines are compounds containing a quinolizidine moiety, which is a octahydro-2H-quinolizine derivative. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolizidines |
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Sub Class | Not Available |
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Direct Parent | Quinolizidines |
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Alternative Parents | |
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Substituents | - Quinolizidine
- Tetrahydropyridine
- Hydropyridine
- Piperidine
- Acetamide
- Tertiary carboxylic acid amide
- Amino acid or derivatives
- Carboxamide group
- Tertiary amine
- Tertiary aliphatic amine
- Carboxylic acid derivative
- Azacycle
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Amine
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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