(1R)-3-(3-Butenyl)-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido[1,2-a][1,4]diazocin-8-one
PubChem CID: 442963
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| Compound Synonyms | Rhombifoline, C10781, (1S,9S)-11-But-3-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one, (1R)-3-(3-Butenyl)-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido[1,2-a][1,4]diazocin-8-one, AC1L9DQZ, CHEBI:8837, F82743, Q27108158 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.6 |
| 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 | C=CCCNC[C@@H]C[C@@H]C6)cnC6)c=O)ccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC1CCCC2C3CNCC(C3)CN12 |
| Classyfire Subclass | Cytisine and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,9S)-11-but-3-enyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20N2O |
| Scaffold Graph Node Bond Level | O=c1cccc2n1CC1CNCC2C1 |
| Inchi Key | ZVTFRRVBMAUIQW-STQMWFEESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | rhombifoline |
| Esol Class | Soluble |
| Functional Groups | C=CC, CN(C)C, c=O, cn(c)C |
| Compound Name | (1R)-3-(3-Butenyl)-1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido[1,2-a][1,4]diazocin-8-one |
| Exact Mass | 244.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.158 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 244.33 |
| 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/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/t12-,13-/m0/s1 |
| Smiles | C=CCCN1C[C@@H]2C[C@@H](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 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Mollis (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Sophora Secundiflora (Plant) Rel Props:Reference:ISBN:9788185042114