Koumine N-oxide
PubChem CID: 5318847
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| Compound Synonyms | Koumine N-oxide, 113900-75-7, 15-ethenyl-13-methyl-13-oxido-19-oxa-3-aza-13-azoniahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene, HY-N3416, NEA90075, AKOS040761956, DA-64761, 15-ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.0(2),(1)?.0?,?.0(1)?,(1)?.0(1)(2),(1)?]icosa-2,4(9),5,7-tetraen-13-ium-13-olate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCC4C5CCC(C4C3)C21C5 |
| Deep Smiles | C=CCC[N+][O-])C)CCC6CCC=NccC%135C%11))cccc6))))))))OC6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CC4C(CO3)C3CC21C4CN3 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-ethenyl-13-methyl-13-oxido-19-oxa-3-aza-13-azoniahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)N=C1C3CC4C(CO3)C3CC12C4C[NH2+]3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OISZCFMVBRTVHR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.55 |
| Logs | -1.471 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.469 |
| Synonyms | koumine n-oxide |
| Esol Class | Soluble |
| Functional Groups | C=CC, COC, C[N+](C)(C)[O-], cN=C(C)C |
| Compound Name | Koumine N-oxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.154929600000001 |
| Inchi | InChI=1S/C20H22N2O2/c1-3-19-11-22(2,23)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-24-17/h3-7,12,14,16-17H,1,8-11H2,2H3 |
| Smiles | C[N+]1(CC2(C3CC4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C)[O-] |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
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