Rhazimine
PubChem CID: 6443646
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| Compound Synonyms | Rhazimine, 93772-08-8, methyl (10R,11S,12E,18S)-12-ethylidene-17-oxo-8,14-diazapentacyclo[9.5.3.01,10.02,7.014,18]nonadeca-2,4,6,8-tetraene-10-carboxylate, 1,17-Cyclo-1,2(1H,2H)-secoakuammilan-16-carboxylic acid, 1,17-didehydro-2-oxo-, methyl ester, (16R)-, methyl (10R,11S,12E,18S)-12-ethylidene-17-oxo-8,14-diazapentacyclo(9.5.3.01,10.02,7.014,18)nonadeca-2,4,6,8-tetraene-10-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34C(C)C2CC1C3CCC1CCCCC14 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)[C@@]C=NccC6CCN[C@@H]C[C@H]%12/C=CC))/C6))))C6=O)))))))cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | CC1CN2CCC34C(O)C2CC1C3CNC1CCCCC14 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (10R,11S,12E,18S)-12-ethylidene-17-oxo-8,14-diazapentacyclo[9.5.3.01,10.02,7.014,18]nonadeca-2,4,6,8-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22N2O3 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34C(=O)C2CC1C3C=Nc1ccccc14 |
| Inchi Key | NOEROADCEPGVQJ-NWIDGOBQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | rhazimine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC(C)=O, CN(C)C, COC(C)=O, cN=CC |
| Compound Name | Rhazimine |
| Exact Mass | 350.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-12-21(20,19(25)26-2)15(13)10-17(23)18(20)24/h3-7,12,15,17H,8-11H2,1-2H3/b13-3-/t15-,17-,20?,21-/m0/s1 |
| Smiles | C/C=C\1/CN2CCC34C5=CC=CC=C5N=C[C@]3([C@H]1C[C@H]2C4=O)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Rhazya Stricta (Plant) Rel Props:Reference:ISBN:9788185042138