6-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-4-one
PubChem CID: 101415049
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCC21 |
| Deep Smiles | C[NH+]CCC=CC=CC=O)C6=C%10)))OCO5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | OC1C2CNCCC2CC2OCOC21 |
| Classyfire Subclass | Hydropyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12NO3+ |
| Scaffold Graph Node Bond Level | O=C1C2=C[NH2+]CCC2=CC2=C1OCO2 |
| Inchi Key | QDASDRHABTUVNM-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | cotarnoline |
| Esol Class | Very soluble |
| Functional Groups | C[NH+]1C=C2C(=O)C3=C(C=C2CC1)OCO3 |
| Compound Name | 6-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-4-one |
| Exact Mass | 206.082 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 206.082 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 206.22 |
| 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 |
| Inchi | InChI=1S/C11H11NO3/c1-12-3-2-7-4-9-11(15-6-14-9)10(13)8(7)5-12/h4-5H,2-3,6H2,1H3/p+1 |
| Smiles | C[NH+]1CCC2=CC3=C(C(=O)C2=C1)OCO3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:ISBN:9788185042084