(5S)-5-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID: 101036655
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CC4CCCC4CC23)CC1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccc6OC)))))C[C@H]cccOCOc5cc9CC[N+]%13C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CC4OCOC4CC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-5-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26NO4+ |
| Scaffold Graph Node Bond Level | c1ccc(CC2[NH2+]CCc3cc4c(cc32)OCO4)cc1 |
| Inchi Key | MUXHEYZUYGHZLN-KRWDZBQOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | escholinine |
| Esol Class | Moderately soluble |
| Functional Groups | C[N+](C)(C)C, c1cOCO1, cOC |
| Compound Name | (5S)-5-[(3,4-dimethoxyphenyl)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium |
| Exact Mass | 356.186 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 356.186 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.4 |
| 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 |
| Inchi | InChI=1S/C21H26NO4/c1-22(2)8-7-15-11-20-21(26-13-25-20)12-16(15)17(22)9-14-5-6-18(23-3)19(10-14)24-4/h5-6,10-12,17H,7-9,13H2,1-4H3/q+1/t17-/m0/s1 |
| Smiles | C[N+]1(CCC2=CC3=C(C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC)OCO3)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084