methyl (1R,9R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
PubChem CID: 101548614
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34CC1CC2C3CC1CCCCC14 |
| Np Classifier Class | Corynanthe type, Strychnos type |
| Deep Smiles | COC=O)[C@@H][C@H]C[C@H][C@H][C@@]6CCN6C/C/%10=C/C)))))))cccccc6N9 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1CN2CCC34CC1CC2C3NC1CCCCC14 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,9R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24N2O2 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34CC1CC2C3Nc1ccccc14 |
| Inchi Key | UBWVEGSADBOAEC-RDDUIKJESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cathafoline |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, COC(C)=O, cNC |
| Compound Name | methyl (1R,9R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate |
| Exact Mass | 324.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.184 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-18,21H,8-11H2,1-2H3/b12-3-/t13-,16-,17-,18-,20-/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@]34[C@@H]([C@H]1C[C@H]2[C@@H]3NC5=CC=CC=C45)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042145