1,5-Methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one, decahydro-4-(2-propenyl)-, (1S-(1alpha,4alpha,5alpha,11aalpha))-
PubChem CID: 3080564
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| Compound Synonyms | Angustifoline, 550-43-6, (1R,2R,9R,10S)-10-Prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one, 1,5-Methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one, decahydro-4-(2-propenyl)-, (1S-(1alpha,4alpha,5alpha,11aalpha))-, AT20193 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C3CCCC(C3)CC12 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | C=CC[C@@H]NC[C@H]C[C@@H]6CN[C@@H]6CCCC6=O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Quinolizidines |
| Scaffold Graph Node Level | OC1CCCC2C3CNCC(C3)CN12 |
| Classyfire Subclass | Quinolizidinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,9R,10S)-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22N2O |
| Scaffold Graph Node Bond Level | O=C1CCCC2C3CNCC(C3)CN12 |
| Inchi Key | VTIPIBIDDZPDAV-FVCCEPFGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | angustifoline |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(=O)N(C)C, CNC |
| Compound Name | 1,5-Methano-8H-pyrido(1,2-a)(1,5)diazocin-8-one, decahydro-4-(2-propenyl)-, (1S-(1alpha,4alpha,5alpha,11aalpha))- |
| Exact Mass | 234.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.34 |
| 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/C14H22N2O/c1-2-4-12-11-7-10(8-15-12)13-5-3-6-14(17)16(13)9-11/h2,10-13,15H,1,3-9H2/t10-,11-,12+,13-/m1/s1 |
| Smiles | C=CC[C@H]1[C@@H]2C[C@H](CN1)[C@H]3CCCC(=O)N3C2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Lupinus Angustifolius (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729