Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 19:57:29 UTC |
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Updated at | 2022-09-07 19:57:29 UTC |
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NP-MRD ID | NP0255449 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-({6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}methyl)-4,5-dimethoxyisoindole-1,3-diol |
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Description | 1-({6-[2-(Dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}methyl)-4,5-dimethoxy-1H-isoindole-1,3-diol belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. 1-({6-[2-(Dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}methyl)-4,5-dimethoxy-1H-isoindole-1,3-diol is a very strong basic compound (based on its pKa). |
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Structure | COC1=CC=C2C(C(=O)NC2(O)CC2=CC3=C(OCO3)C=C2CCN(C)C)=C1OC InChI=1S/C22H26N2O6/c1-24(2)8-7-13-9-17-18(30-12-29-17)10-14(13)11-22(26)15-5-6-16(27-3)20(28-4)19(15)21(25)23-22/h5-6,9-10,26H,7-8,11-12H2,1-4H3,(H,23,25) |
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Synonyms | Not Available |
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Chemical Formula | C22H26N2O6 |
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Average Mass | 414.4580 Da |
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Monoisotopic Mass | 414.17909 Da |
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IUPAC Name | 3-({6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}methyl)-3-hydroxy-6,7-dimethoxy-2,3-dihydro-1H-isoindol-1-one |
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Traditional Name | 3-({6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}methyl)-3-hydroxy-6,7-dimethoxy-2H-isoindol-1-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C2C(C(=O)NC2(O)CC2=CC3=C(OCO3)C=C2CCN(C)C)=C1OC |
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InChI Identifier | InChI=1S/C22H26N2O6/c1-24(2)8-7-13-9-17-18(30-12-29-17)10-14(13)11-22(26)15-5-6-16(27-3)20(28-4)19(15)21(25)23-22/h5-6,9-10,26H,7-8,11-12H2,1-4H3,(H,23,25) |
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InChI Key | MNVNOIJYEHDVOO-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 benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodioxoles |
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Sub Class | Not Available |
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Direct Parent | Benzodioxoles |
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Alternative Parents | |
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Substituents | - Benzodioxole
- Isoindole
- Isoindole or derivatives
- Phenethylamine
- Anisole
- Alkyl aryl ether
- Aralkylamine
- Benzenoid
- Cyclic carboximidic acid
- Tertiary aliphatic amine
- Tertiary amine
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Oxacycle
- Azacycle
- Alkanolamine
- Acetal
- Ether
- Organooxygen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- Organonitrogen 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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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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