Lobinaline
PubChem CID: 419029
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| Compound Synonyms | Lobinaline, Quinoline, decahydro-1-methyl-5,7-diphenyl-6-(3,4,5,6-tetrahydro-2-pyridinyl)-, 1-methyl-5,7-diphenyl-6-(2,3,4,5-tetrahydropyridin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline, CHEMBL2010381, NCI60_000226, PD027742, 1-Methyl-5,7-diphenyl-6-(3,4,5,6-tetrahydro-2-pyridinyl)decahydroquinoline # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 15.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1 |
| Deep Smiles | CNCCCCC6CCcccccc6))))))CC6cccccc6)))))))C=NCCCC6 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(C2CC3NCCCC3C(C3CCCCC3)C2C2CCCCN2)CC1 |
| Classyfire Subclass | Phenylquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-5,7-diphenyl-6-(2,3,4,5-tetrahydropyridin-6-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34N2 |
| Scaffold Graph Node Bond Level | c1ccc(C2CC3NCCCC3C(c3ccccc3)C2C2=NCCCC2)cc1 |
| Inchi Key | MVIXAPHJOKOOEU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | lobinaline |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CN=C(C)C |
| Compound Name | Lobinaline |
| Exact Mass | 386.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 386.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H34N2/c1-29-18-10-15-22-25(29)19-23(20-11-4-2-5-12-20)27(24-16-8-9-17-28-24)26(22)21-13-6-3-7-14-21/h2-7,11-14,22-23,25-27H,8-10,15-19H2,1H3 |
| Smiles | CN1CCCC2C1CC(C(C2C3=CC=CC=C3)C4=NCCCC4)C5=CC=CC=C5 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Lobelia Nicotianifolia (Plant) Rel Props:Reference:ISBN:9780387706375