N-methyl-N-[(1R,3R,7S,8R)-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-yl]formamide
PubChem CID: 100985849
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC1C2C3 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | O=CN[C@H][C@H]CN[C@@H]5[C@H]O6)CC5))))))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Loline alkaloids and derivatives |
| Scaffold Graph Node Level | C1CN2CC3CC2C1O3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 246.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | N-methyl-N-[(1R,3R,7S,8R)-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-yl]formamide |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14N2O2 |
| Scaffold Graph Node Bond Level | C1CN2CC3CC2C1O3 |
| Inchi Key | YHLKXYXFUCTURZ-LURQLKTLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | n-formylloline |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CN(C)C=O, COC |
| Compound Name | N-methyl-N-[(1R,3R,7S,8R)-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-yl]formamide |
| Exact Mass | 182.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.106 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.22 |
| Gi Absorption | False |
| 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/C9H14N2O2/c1-10(5-12)8-7-4-11-3-2-6(13-7)9(8)11/h5-9H,2-4H2,1H3/t6-,7-,8+,9-/m1/s1 |
| Smiles | CN(C=O)[C@H]1[C@H]2CN3[C@@H]1[C@H](O2)CC3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lolium Temulentum (Plant) Rel Props:Reference:ISBN:9788172362461