Boschniakine
PubChem CID: 442507
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| Compound Synonyms | Boschniakine, 18070-40-1, (7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbaldehyde, (R)-6,7-Dihydro-7-methyl-5H-2-pyrindinecarboxaldehyde, 5H-2-Pyrindine-4-carboxaldehyde, 6,7-dihydro-7-methyl-, (R)-, (R)-6,7-dihydro-7-methyl-5H-2-pyrindine-4-carboxaldehyde, Boschniakin, (+)-Boschniakine, Boschniakinic aldehyde, Boschniakine, (+)-, C09915, 47H84XLP3E, CHEBI:3157, DTXSID80170997, (R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbaldehyde, Q27105961, (R)-6,7-Dihydro-7-methyl-5H-2-pyrindine-4-carbaldehyde, (7R)-7-methyl-5H,6H,7H-cyclopenta[c]pyridine-4-carbaldehyde, (7R)-6,7-Dihydro-7-methyl-5H-cyclopenta[c]pyridine-4-carboxaldehyde, 5H-Cyclopenta[c]pyridine-4-carboxaldehyde, 6,7-dihydro-7-methyl-, (7R)-, 5H-Cyclopenta[c]pyridine-4-carboxaldehyde, 6,7-dihydro-7-methyl-, (R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | O=Cccnccc6CC[C@H]5C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CC2CCNCC2C1 |
| Classyfire Subclass | Pyridine carboxaldehydes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H11NO |
| Scaffold Graph Node Bond Level | c1cc2c(cn1)CCC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OPRAONAUWNNOOV-SSDOTTSWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -2.219 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.336 |
| Synonyms | (+)-boschniakine, boschniakine |
| Esol Class | Soluble |
| Functional Groups | cC=O, cnc |
| Compound Name | Boschniakine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 161.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 161.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 161.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0758647999999997 |
| Inchi | InChI=1S/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3/t7-/m1/s1 |
| Smiles | C[C@@H]1CCC2=C1C=NC=C2C=O |
| Nring | 2.0 |
| 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 Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Campsis Radicans (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Plantago Ovata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Tecoma Stans (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279