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9-Methoxycanthin-6-one N-oxide

PubChem CID: 44593495

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Compound Synonyms 137739-74-3, 9-Methoxycanthin-6-one N-oxide, 9-Methoxycanthin-6-one-N-oxide, 13-methoxy-6-oxido-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one, CHEMBL462673, CS-0148742, 9-Methoxy-6-oxo-6H-indolo[3,2,1-de][1,5]naphthyridine 3-oxide, 13-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.0?,(1)?.0(1)?,(1)?]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-6-ium-6-olate, 13-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-6-ium-6-olate
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 56.7
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCCC3C4CCCCC4C1C23
Np Classifier Class Carboline alkaloids
Deep Smiles COcccccc6)nc=O)cccc6c9cc[n+]6[O-]
Heavy Atom Count 20.0
Classyfire Class Indolonaphthyridine alkaloids
Scaffold Graph Node Level OC1CCC2NCCC3C4CCCCC4N1C23
Isotope Atom Count 0.0
Molecular Complexity 452.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 13-methoxy-6-oxido-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 1.4
Gsk 4 400 Rule True
Molecular Formula C15H10N2O3
Scaffold Graph Node Bond Level O=c1ccc2[nH+]ccc3c4ccccc4n1c23
Prediction Swissadme 0.0
Inchi Key IADUHWGVUSHTRQ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0666666666666666
Logs -4.918
Rotatable Bond Count 1.0
Logd 4.208
Synonyms 1-methoxycanthin-6-one n(3)-oxide
Esol Class Soluble
Functional Groups c=O, cOC, c[n+](c)[O-], cn(c)c
Compound Name 9-Methoxycanthin-6-one N-oxide
Prediction Hob Swissadme 0.0
Exact Mass 266.069
Formal Charge 0.0
Monoisotopic Mass 266.069
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 266.25
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
Esol -4.0894872
Inchi InChI=1S/C15H10N2O3/c1-20-9-2-3-10-11-6-7-16(19)12-4-5-14(18)17(15(11)12)13(10)8-9/h2-8H,1H3
Smiles COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=[N+](C=C3)[O-]
Nring 3.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tryptophan alkaloids