(1R,2R,9R,12R)-12-Prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one
PubChem CID: 442936
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| Compound Synonyms | Albine, C10747, (1R,2R,9R,12R)-12-Prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one, AC1L9DOQ, CHEBI:2547, DTXSID10968703, 2-(Prop-2-en-1-yl)-1,2,3,4,5,6,11,11a-octahydro-10H-1,5-methanopyrido[1,2-a][1,5]diazocin-10-one |
|---|---|
| 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 | CC1CCC2CC3CCCC(C3)C2C1 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | C=CC[C@H]NC[C@H]C[C@H]6[C@H]CC=O)C=CN6C%10 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | OC1CCN2CC3CNCC(C3)C2C1 |
| Classyfire Subclass | Hydropyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,9R,12R)-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20N2O |
| Scaffold Graph Node Bond Level | O=C1C=CN2CC3CNCC(C3)C2C1 |
| Inchi Key | QJVOZXGJOGJKPT-FMKGYKFTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | albine |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CN1C=CC(=O)CC1, CNC |
| Compound Name | (1R,2R,9R,12R)-12-Prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-en-4-one |
| Exact Mass | 232.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.158 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 232.32 |
| 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/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/t10-,12-,13-,14-/m1/s1 |
| Smiles | C=CC[C@@H]1[C@H]2C[C@H](CN1)CN3[C@@H]2CC(=O)C=C3 |
| 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