Cyclanoline chloride
PubChem CID: 28564
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| Compound Synonyms | Cissamine chloride, Cyclanoline chloride, l-alpha-N-Methylscoulerine, 17472-50-3, 13a-alpha-BERBINIUM, 2,9-DIHYDROXY-3,10-DIMETHOXY-7-METHYL-, CHLORIDE, 3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol, chloride, FC65965 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CCCCC43)CC2C1 |
| Np Classifier Class | Protoberberine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccCC[N+]Cc6cc%10O))))CccC6)cO)ccc6))OC))))))))C.[Cl-] |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CCCCC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol, chloride |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24ClNO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1c3ccccc3CC[NH+]1C2 |
| Inchi Key | RXPKBYHISSKVLV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cissamine chloride, cyclanoline chloride |
| Esol Class | Moderately soluble |
| Functional Groups | C[N+](C)(C)C, [Cl-], cO, cOC |
| Compound Name | Cyclanoline chloride |
| Exact Mass | 377.139 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.139 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 377.9 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H23NO4.ClH/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21, /h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23), 1H |
| Smiles | C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)O)OC.[Cl-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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