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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C2)C(=O)CCC(=O)O |
|---|---|
| IUPAC Name | 4-oxo-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoic acid |
| InChIKey | KDNOGGSYUAHACI-WDEREUQCSA-N |
| INCHI | 1S/C15H18N2O4/c18-13(4-5-15(20)21)16-7-10-6-11(9-16)12-2-1-3-14(19)17(12)8-10/h1-3,10-11H,4-9H2,(H,20,21)/t10-,11+/m0/s1 |
| Molecular Weight | 290.310 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Alkaloids and derivatives |
| Class | Lupin alkaloids |
| Subclass | Cytisine and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cytisine and derivatives |
| Alternative Parents | N-acylpiperidines Pyridinones Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Cytisine - N-acyl-piperidine - Pyridinone - Piperidine - Pyridine - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Lactam - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as cytisine and derivatives. These are lupin alkaloids with a structure based on the cytisine skeleton, which is a tetracyclic ketone containing fused pyridine and piperidine rings that form pyrido[1,2a][1,5]diazocin-8-one. |
| External Descriptors | Not available |
| Molecular Weight | 290.310 g/mol |
|---|---|
| XLogP3 | -0.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 290.127 Da |
| Monoisotopic Mass | 290.127 Da |
| Topological Polar Surface Area | 77.900 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 552.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![4-oxo-4-[(1S,5S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]butanoic acid , CAS No.1212303-11-1](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)