1alphaH,5alphaH-Tropan-3alpha-yl 3,4,5-trimethoxybenzoate
PubChem CID: 667778
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| Compound Synonyms | CHEMBL3085052, 60820-69-1, CHEMBL3084562, DTXSID001344481, BDBM50476192, 1alphaH,5alphaH-Tropan-3alpha-yl 3,4,5-trimethoxybenzoate, (1R,3s,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 3,4,5-trimethoxybenzoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCC(C2)C1)C1CCCCC1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | COcccccc6OC)))OC))))C=O)OCC[C@@H]CC[C@H]C7)N5C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OC1CC2CCC(C1)N2)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4,5-trimethoxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H25NO5 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCC(C1)N2)c1ccccc1 |
| Inchi Key | DJIVYOZJUUNZBB-PBWFPOADSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3alpha-(3,4,5-trimethoxybenzoyloxy)tropane |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cC(=O)OC, cOC |
| Compound Name | 1alphaH,5alphaH-Tropan-3alpha-yl 3,4,5-trimethoxybenzoate |
| Exact Mass | 335.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 335.4 |
| 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/C18H25NO5/c1-19-12-5-6-13(19)10-14(9-12)24-18(20)11-7-15(21-2)17(23-4)16(8-11)22-3/h7-8,12-14H,5-6,9-10H2,1-4H3/t12-,13+,14? |
| Smiles | CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC |
| 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 Erythroxylum Monogynum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279