Narceine imide
PubChem CID: 5459241
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| Compound Synonyms | Narceine imide, 38952-67-9, (Z)-Narceine imide, NSC657324, (3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one, 1H-Isoindol-1-one, 3-((6-(2-(dimethylamino)ethyl)-4-methoxy-1,3-benzodioxol-5-yl)methylene)-2,3-dihydro-6,7-dimethoxy-, CHEMBL1979699, CHEBI:186442, DTXSID801104819, NSC-657324, 55968-77-9, (3Z)-3-({6-[2-(dimethylamino)ethyl]-4-methoxy-2H-1,3-benzodioxol-5-yl}methylidene)-6,7-dimethoxy-2,3-dihydro-1H-isoindol-1-one, (3Z)-3-[[6-(2-dimethylaminoethyl)-4-methoxy-1,3-benzodioxol-5-yl]methylene]-6,7-dimethoxy-isoindolin-1-one, (3Z)-3-[[6-[2-(Dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylene]-2,3-dihydro-6,7-dimethoxy-1H-isoindol-1-one, 3-((6-(2-(Dimethylamino)ethyl)-4-methoxy-1,3-benzodioxol-5-yl)methylene)-6,7-dimethoxy-1-isoindolinone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CC2CCC3CCCC3C2)C2CCCCC12 |
| Deep Smiles | COcc/C=CNC=O)cc5cccc6OC)))OC)))))))))))cCCNC)C))))ccc6OCO5 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoindoles and derivatives |
| Scaffold Graph Node Level | OC1NC(CC2CCC3OCOC3C2)C2CCCCC12 |
| Classyfire Subclass | Isoindolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one |
| Prediction Hob | 1.0 |
| Class | Isoindoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Isoindolines |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H26N2O6 |
| Scaffold Graph Node Bond Level | O=C1NC(=Cc2ccc3c(c2)OCO3)c2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNVOXTXQQPJYRS-WJDWOHSUSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.648 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 2.208 |
| Synonyms | Narceine imide, (z)-narceine imide, narceine imide |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c/C=C1/ccC(=O)N1, c1cOCO1, cOC |
| Compound Name | Narceine imide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 426.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.179 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.356059412903227 |
| Inchi | InChI=1S/C23H26N2O6/c1-25(2)9-8-13-10-18-22(31-12-30-18)20(28-4)15(13)11-16-14-6-7-17(27-3)21(29-5)19(14)23(26)24-16/h6-7,10-11H,8-9,12H2,1-5H3,(H,24,26)/b16-11- |
| Smiles | CN(C)CCC1=CC2=C(C(=C1/C=C\3/C4=C(C(=C(C=C4)OC)OC)C(=O)N3)OC)OCO2 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoindolones |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all