Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 17:46:16 UTC |
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Updated at | 2022-09-11 17:46:16 UTC |
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NP-MRD ID | NP0317730 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(2-hydroxy-1-{3-hydroxy-1-methyl-6-oxo-1h,4h-pyrazino[2,1-b]quinazolin-4-yl}propan-2-yl)-5-isopropyl-3-phenylimidazolidin-4-one |
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Description | 2-(2-Hydroxy-1-{3-hydroxy-1-methyl-6-oxo-1H,4H,6H-pyrazino[2,1-b]quinazolin-4-yl}propan-2-yl)-3-phenyl-5-(propan-2-yl)imidazolidin-4-one belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group. Based on a literature review very few articles have been published on 2-(2-hydroxy-1-{3-hydroxy-1-methyl-6-oxo-1H,4H,6H-pyrazino[2,1-b]quinazolin-4-yl}propan-2-yl)-3-phenyl-5-(propan-2-yl)imidazolidin-4-one. |
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Structure | CC(C)C1NC(N(C1=O)C1=CC=CC=C1)C(C)(O)CC1N2C(=O)C3=CC=CC=C3N=C2C(C)N=C1O InChI=1S/C27H31N5O4/c1-15(2)21-25(35)31(17-10-6-5-7-11-17)26(30-21)27(4,36)14-20-23(33)28-16(3)22-29-19-13-9-8-12-18(19)24(34)32(20)22/h5-13,15-16,20-21,26,30,36H,14H2,1-4H3,(H,28,33) |
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Synonyms | Not Available |
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Chemical Formula | C27H31N5O4 |
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Average Mass | 489.5760 Da |
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Monoisotopic Mass | 489.23760 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1NC(N(C1=O)C1=CC=CC=C1)C(C)(O)CC1N2C(=O)C3=CC=CC=C3N=C2C(C)N=C1O |
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InChI Identifier | InChI=1S/C27H31N5O4/c1-15(2)21-25(35)31(17-10-6-5-7-11-17)26(30-21)27(4,36)14-20-23(33)28-16(3)22-29-19-13-9-8-12-18(19)24(34)32(20)22/h5-13,15-16,20-21,26,30,36H,14H2,1-4H3,(H,28,33) |
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InChI Key | PZCYVUJYVOAEFM-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 phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azolidines |
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Sub Class | Imidazolidines |
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Direct Parent | Phenylimidazolidines |
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Alternative Parents | |
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Substituents | - Phenylimidazolidine
- Diazanaphthalene
- Quinazoline
- Alpha-amino acid or derivatives
- Pyrimidone
- Benzenoid
- Pyrimidine
- Imidazolidinone
- Monocyclic benzene moiety
- Heteroaromatic compound
- Tertiary carboxylic acid amide
- Tertiary alcohol
- Secondary carboxylic acid amide
- Lactam
- Carboxamide group
- Amino acid or derivatives
- Azacycle
- Secondary amine
- Secondary aliphatic amine
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- Alcohol
- 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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