(2R)-1-methyl-2-[2-[(2S)-1-methyl-3-oxopiperidin-2-yl]ethyl]piperidin-3-one
PubChem CID: 101608997
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1CCC1CCCCC1C |
| Deep Smiles | CNCCCC=O)[C@H]6CC[C@@H]NC)CCCC6=O |
| Heavy Atom Count | 18.0 |
| Scaffold Graph Node Level | OC1CCCNC1CCC1NCCCC1O |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-1-methyl-2-[2-[(2S)-1-methyl-3-oxopiperidin-2-yl]ethyl]piperidin-3-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H24N2O2 |
| Scaffold Graph Node Bond Level | O=C1CCCNC1CCC1NCCCC1=O |
| Inchi Key | ROKQWKQASDDNEO-TXEJJXNPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | hyalbidone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CN(C)C |
| Compound Name | (2R)-1-methyl-2-[2-[(2S)-1-methyl-3-oxopiperidin-2-yl]ethyl]piperidin-3-one |
| Exact Mass | 252.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.184 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 252.35 |
| 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/C14H24N2O2/c1-15-9-3-5-13(17)11(15)7-8-12-14(18)6-4-10-16(12)2/h11-12H,3-10H2,1-2H3/t11-,12+ |
| Smiles | CN1CCCC(=O)[C@H]1CC[C@H]2C(=O)CCCN2C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Hyoscyamus Albus (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145