1(2H)-Isoquinolinone, 5,6,7-trimethoxy-2-methyl-
PubChem CID: 3084401
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| Compound Synonyms | 23434-97-1, 1(2H)-Isoquinolinone, 5,6,7-trimethoxy-2-methyl-, 5,6,7-Trimethoxy-2-methyl-1(2H)-isoquinolinone, DTXSID60177989 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | COcccccc6OC)))OC)))ccnc6=O))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | OC1NCCC2CCCCC21 |
| Classyfire Subclass | Isoquinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 344.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6,7-trimethoxy-2-methylisoquinolin-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H15NO4 |
| Scaffold Graph Node Bond Level | O=c1[nH]ccc2ccccc12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XFRIKMYFPGKPAP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.333 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.414 |
| Synonyms | thalactamine |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, cn(c)C |
| Compound Name | 1(2H)-Isoquinolinone, 5,6,7-trimethoxy-2-methyl- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 249.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 249.1 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 249.26 |
| 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 | -3.2869603111111108 |
| Inchi | InChI=1S/C13H15NO4/c1-14-6-5-8-9(13(14)15)7-10(16-2)12(18-4)11(8)17-3/h5-7H,1-4H3 |
| Smiles | CN1C=CC2=C(C(=C(C=C2C1=O)OC)OC)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids, Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Foetidum (Plant) Rel Props:Reference:ISBN:9788172363093 - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729