Nepetalactam
PubChem CID: 14133657
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| Compound Synonyms | Nepetalactam, CHEBI:173445, 4,7-dimethyl-2,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one, (4as,7s,7ar)-4,7-dimethyl-2,4a,5,6,7,7a-hexahydro-1h-cyclopenta[c]pyridin-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCC12 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | CCCCCC5C=O)NC=C6C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Pyridines and derivatives |
| Description | Isolated from a commercial sample of catnip oil (Nepeta cataria). Nepetalactam is found in tea and herbs and spices. |
| Scaffold Graph Node Level | OC1NCCC2CCCC21 |
| Classyfire Subclass | Hydropyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7-dimethyl-2,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridin-1-one |
| Class | Pyridines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Hydropyridines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H15NO |
| Scaffold Graph Node Bond Level | O=C1NC=CC2CCCC12 |
| Inchi Key | UFGRADREDASLJW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | nepetalactam |
| Esol Class | Very soluble |
| Functional Groups | CC1=CNC(=O)CC1 |
| Compound Name | Nepetalactam |
| Kingdom | Organic compounds |
| Exact Mass | 165.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 165.115 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 165.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H15NO/c1-6-3-4-8-7(2)5-11-10(12)9(6)8/h5-6,8-9H,3-4H2,1-2H3,(H,11,12) |
| Smiles | CC1CCC2C1C(=O)NC=C2C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tetrahydropyridines |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701032 - 2. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701032