Rhazinilam
PubChem CID: 11312435
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| Compound Synonyms | Rhazinilam, (12R)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one, (12R)-12-ethyl-8,16-diazatetracyclo(10.6.1.02,7.016,19)nonadeca-1(19),2,4,6,17-pentaen-9-one, CHEMBL302501, SCHEMBL4908273, Indolizino(8,1-ef)(1)benzazonin-6(5H)-one, 8a-ethyl-7,8,8a,9,10,11-hexahydro-, (8aR-(8aR*,14aR*))-, Q18394240, (12R)-12-ethyl-8,16-diazatetracyclo[10.6.1.0?,?.0??,??]nonadeca-1(19),2,4,6,17-pentaen-9-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC3CCC(C4CCCCC4C1)C23 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | CC[C@]CCCnc6c-cccccc6NC=O)CC%17))))))))))cc5 |
| Heavy Atom Count | 22.0 |
| Scaffold Graph Node Level | OC1CCC2CCCN3CCC(C4CCCCC4N1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (12R)-12-ethyl-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H22N2O |
| Scaffold Graph Node Bond Level | O=C1CCC2CCCn3ccc(c32)-c2ccccc2N1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VLQAFTDOIRUYSZ-LJQANCHMSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.637 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.859 |
| Synonyms | rhazinilam |
| Esol Class | Soluble |
| Functional Groups | cNC(C)=O, cn(c)C |
| Compound Name | Rhazinilam |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.173 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 294.4 |
| 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 | -4.0293676000000005 |
| Inchi | InChI=1S/C19H22N2O/c1-2-19-10-5-12-21-13-9-15(18(19)21)14-6-3-4-7-16(14)20-17(22)8-11-19/h3-4,6-7,9,13H,2,5,8,10-12H2,1H3,(H,20,22)/t19-/m1/s1 |
| Smiles | CC[C@]12CCCN3C1=C(C=C3)C4=CC=CC=C4NC(=O)CC2 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Kopsia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7 - 4. Outgoing r'ship
FOUND_INto/from Rhazya Stricta (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114