Nicotelline
PubChem CID: 68123
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| Compound Synonyms | Nicotelline, 494-04-2, Nicotellin, 3,2':4',3''-Terpyridine, 2,4-dipyridin-3-ylpyridine, UNII-7AO144V8IZ, 7AO144V8IZ, NICOTELLINE [MI], DTXSID40197781, 2,4-bis(3-pyridyl)pyridine, SCHEMBL1760672, CHEMBL3640784, DTXCID00120272, BDBM109782, US8609708, 95 Nicotelline, [3,2':4',3'']-Terpyridine, MFCD09743383, AKOS030239875, FN26194, AS-87256, DA-56172, HY-135560, CS-0113474, NS00073890, G78898, Q27266849 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC(C3CCCCC3)C2)CC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | cccccn6))cccncc6)ccccnc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CNCC(C2CCNC(C3CCCNC3)C2)C1 |
| Classyfire Subclass | Bipyridines and oligopyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dipyridin-3-ylpyridine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H11N3 |
| Scaffold Graph Node Bond Level | c1cncc(-c2ccnc(-c3cccnc3)c2)c1 |
| Inchi Key | OILSPHJMIPYURT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | nicotelline |
| Esol Class | Soluble |
| Functional Groups | cnc |
| Compound Name | Nicotelline |
| Exact Mass | 233.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 233.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 233.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H11N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-11H |
| Smiles | C1=CC(=CN=C1)C2=CC(=NC=C2)C3=CN=CC=C3 |
| 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