Argentine
PubChem CID: 442941
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| Compound Synonyms | Argentine, 37551-61-4, DTXSID90190984, (1S,9R)-11-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one, 1,5-Methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one, 3,3'-carbonylbis(1,2,3,4,5,6-hexahydro-, (1R-(1alpha,3(1'R*,5'S*),5alpha))-, (1S,9R)-11-((1S,9R)-6-oxo-7,11-diazatricyclo(7.3.1.02,7)trideca-2,4-diene-11-carbonyl)-7,11-diazatricyclo(7.3.1.02,7)trideca-2,4-dien-6-one, C10753, ARGENTINE, UNSPECIFIED, B1430 [LANGUAL], B1924 [LANGUAL], 7N03K7BG1G, CHEBI:2819, DTXCID30113475, Q27105833 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C3CC(CC(C(C)C4CC5CC(C4)C4CCCC(C)C4C5)C3)CC12 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | O=CNC[C@@H]C[C@@H]C6)cnC6)c=O)ccc6)))))))))))NC[C@@H]C[C@@H]C6)cnC6)c=O)ccc6 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC(N1CC2CC(C1)C1CCCC(O)N1C2)N1CC2CC(C1)C1CCCC(O)N1C2 |
| Classyfire Subclass | Cytisine and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,9R)-11-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H26N4O3 |
| Scaffold Graph Node Bond Level | O=C(N1CC2CC(C1)c1cccc(=O)n1C2)N1CC2CC(C1)c1cccc(=O)n1C2 |
| Inchi Key | AILDTIZEPVHXBF-XSLAGTTESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | argentine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C(=O)N(C)C, c=O, cn(c)C |
| Compound Name | Argentine |
| Exact Mass | 406.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.2 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 406.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2/t15-,16-,17-,18-/m0/s1 |
| Smiles | C1[C@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)C(=O)N4C[C@@H]5C[C@@H](C4)C6=CC=CC(=O)N6C5 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Secundiflora (Plant) Rel Props:Reference:ISBN:9788185042138