(1R,9R)-1,5,12,12-tetramethyl-6-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID: 101591279
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC2C1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | Ccccccn6)C[C@@H]C[C@@]6C)CC5)))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CNC2CC3CCC(C3)C2C1 |
| Classyfire Subclass | Methylpyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,9R)-1,5,12,12-tetramethyl-6-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H21N |
| Scaffold Graph Node Bond Level | c1cnc2c(c1)C1CCC(C2)C1 |
| Inchi Key | BGCPDKKBYLHBFS-ABAIWWIYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | patchoulipyridine |
| Esol Class | Moderately soluble |
| Functional Groups | cnc |
| Compound Name | (1R,9R)-1,5,12,12-tetramethyl-6-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene |
| Exact Mass | 215.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 215.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 215.33 |
| 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/C15H21N/c1-10-5-6-12-13(16-10)9-11-7-8-15(12,4)14(11,2)3/h5-6,11H,7-9H2,1-4H3/t11-,15+/m1/s1 |
| Smiles | CC1=NC2=C(C=C1)[C@@]3(CC[C@H](C2)C3(C)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Pogostemon Heyneanus (Plant) Rel Props:Reference:ISBN:9788185042053