Anatabine, N-formyl
PubChem CID: 528365
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| Compound Synonyms | Anatabine, N-formyl, 77264-87-0, 3,6-dihydro-2,3'-bipyridine-1(2h)-carbaldehyde, 2-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carbaldehyde, 1,2,3,6-tetrahydro-[2,3'-bipyridine]-1-carbaldehyde, IIXFXMGADSMCLR-UHFFFAOYSA-N, 3,6-Dihydro-[2,3'-bipyridine]-1(2H)-carbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 33.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCCC2)CC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | O=CNCC=CCC6ccccnc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CCC(C2CCCNC2)NC1 |
| Classyfire Subclass | Hydropyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 227.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12N2O |
| Scaffold Graph Node Bond Level | C1=CCC(c2cccnc2)NC1 |
| Inchi Key | IIXFXMGADSMCLR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | n'-formylanatabine |
| Esol Class | Very soluble |
| Functional Groups | CC=CC, CN(C)C=O, cnc |
| Compound Name | Anatabine, N-formyl |
| Exact Mass | 188.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.095 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 188.23 |
| 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 |
| Inchi | InChI=1S/C11H12N2O/c14-9-13-7-2-1-5-11(13)10-4-3-6-12-8-10/h1-4,6,8-9,11H,5,7H2 |
| Smiles | C1C=CCN(C1C2=CN=CC=C2)C=O |
| 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 Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788172361150