1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID: 12305739
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids |
| Deep Smiles | CCCCNCCccC6CC%10CCNC)CCcc6ccOC))cc6)O))))))))))))))cccc6)OC)))OC |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Emetine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H40N2O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1 |
| Inchi Key | DXRJQYIJXWUNSE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | n-methylcephaeline |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol |
| Exact Mass | 480.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.299 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 480.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-28(34-4)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-27(33-3)26(32)13-19(22)7-9-30(24)2/h13-16,18,21,24-25,32H,6-12,17H2,1-5H3 |
| Smiles | CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4C)O)OC)OC)OC |
| 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 Alangium Salviifolium (Plant) Rel Props:Reference:ISBN:9788185042053