(2R)-1-[(2S,6R)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol
PubChem CID: 10682466
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCC[C@H]C[C@@H]CC=C[C@H]N6C))C[C@@H]CC))O)))))))))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Hydropyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 255.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R)-1-[(2S,6R)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H29NO2 |
| Scaffold Graph Node Bond Level | C1=CCNCC1 |
| Inchi Key | VTAUDMKQDLSFJI-BYNSBNAKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | andrachcine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, CO |
| Compound Name | (2R)-1-[(2S,6R)-6-[(2R)-2-hydroxybutyl]-1-methyl-3,6-dihydro-2H-pyridin-2-yl]pentan-2-ol |
| Exact Mass | 255.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 255.22 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 255.4 |
| 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/C15H29NO2/c1-4-7-15(18)11-13-9-6-8-12(16(13)3)10-14(17)5-2/h6,8,12-15,17-18H,4-5,7,9-11H2,1-3H3/t12-,13-,14+,15+/m0/s1 |
| Smiles | CCC[C@H](C[C@@H]1CC=C[C@H](N1C)C[C@@H](CC)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Aspera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10869196