Isoquinolinium, 1,2,3,4-tetrahydro-7-hydroxy-1-((4-hydroxyphenyl)methyl)-6-methoxy-2,2-dimethyl-, chloride, (R)-
PubChem CID: 53265
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| Compound Synonyms | 75413-87-5, Magnocurarine chloride, Isoquinolinium, 1,2,3,4-tetrahydro-7-hydroxy-1-((4-hydroxyphenyl)methyl)-6-methoxy-2,2-dimethyl-, chloride, (R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccCC[N+][C@@H]c6cc%10O))))Ccccccc6))O)))))))C)C.[Cl-] |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol, chloride |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24ClNO3 |
| Scaffold Graph Node Bond Level | c1ccc(CC2[NH2+]CCc3ccccc32)cc1 |
| Inchi Key | VPFXIJWKEYUDJZ-UNTBIKODSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | magnocurarine chloride |
| Esol Class | Moderately soluble |
| Functional Groups | C[N+](C)(C)C, [Cl-], cO, cOC |
| Compound Name | Isoquinolinium, 1,2,3,4-tetrahydro-7-hydroxy-1-((4-hydroxyphenyl)methyl)-6-methoxy-2,2-dimethyl-, chloride, (R)- |
| Exact Mass | 349.144 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.144 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 349.8 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H23NO3.ClH/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13, /h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22), 1H/t17-, /m1./s1 |
| Smiles | C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC)C.[Cl-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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