N-acetylcytisine
PubChem CID: 3716901
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| Compound Synonyms | N-acetylcytisine, N-Acetylytisine, CHEMBL1513538, CHEBI:181846, WCRIKJOQMRFVPX-UHFFFAOYSA-N, DTXSID901138186, AKOS016023673, NCGC00017403-02, NCGC00142627-01, 109120-10-7, 11-acetyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one, 3-Acetyl-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido[1,2-a][1,5]diazocin-8-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C3CCCC(C3)CC12 |
| Np Classifier Class | Pyridine alkaloids, Quinolizidine alkaloids |
| Deep Smiles | CC=O)NCCCCC6)cnC6)c=O)ccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC1CCCC2C3CNCC(C3)CN12 |
| Classyfire Subclass | Cytisine and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-acetyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16N2O2 |
| Scaffold Graph Node Bond Level | O=c1cccc2n1CC1CNCC2C1 |
| Inchi Key | WCRIKJOQMRFVPX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | n-acetylcytisine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)N(C)C, c=O, cn(c)C |
| Compound Name | N-acetylcytisine |
| Exact Mass | 232.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.121 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H16N2O2/c1-9(16)14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3 |
| Smiles | CC(=O)N1CC2CC(C1)C3=CC=CC(=O)N3C2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids, Nicotinic acid alkaloids |
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