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Magnocurarine

PubChem CID: 53266

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Compound Synonyms Magnocurarine, 6801-40-7, (1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol, CHEBI:80846, DTXSID10218199, Isoquinolinium, 1,2,3,4-tetrahydro-7-hydroxy-1-((4-hydroxyphenyl)methyl)-6-methoxy-2,2-dimethyl-, (R)-, (1R)-1-((4-hydroxyphenyl)methyl)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol, SDCCGMLS-0066966.P001, CHEMBL1187634, DTXCID80140690, HY-N6609, AKOS015897149, DA-55178, CS-0034355, C16991, D85081, Q27151342
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
Heavy Atom Count 23.0
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 cmaup_ingredients;imppat_phytochem;npass_chem_all;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
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 3.1
Gsk 4 400 Rule True
Molecular Formula C19H24NO3+
Scaffold Graph Node Bond Level c1ccc(CC2[NH2+]CCc3ccccc32)cc1
Prediction Swissadme 1.0
Inchi Key CLWOXNLVWMXBRD-QGZVFWFLSA-O
Silicos It Class Moderately soluble
Fcsp3 0.3684210526315789
Logs 0.405
Rotatable Bond Count 3.0
Logd 2.772
Synonyms magnocurarine
Esol Class Soluble
Functional Groups C[N+](C)(C)C, cO, cOC
Compound Name Magnocurarine
Prediction Hob Swissadme 1.0
Exact Mass 314.176
Formal Charge 1.0
Monoisotopic Mass 314.176
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 314.4
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
Esol -3.9051979565217394
Inchi InChI=1S/C19H23NO3/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)/p+1/t17-/m1/s1
Smiles C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC)C
Nring 3.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids