(1S,2R,4R,5S,7R)-2-[(2S)-2-hydroxypropyl]-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one
PubChem CID: 20056125
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C12CC1C3CCCC1C2CC3 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | C[C@@H]C[C@H]C[C@H]N[C@@H][C@H]6COC6))))C[C@]5cccccc6NC9=O))C))))))))))))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CC1C3CCC2N1COC3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,4R,5S,7R)-2-[(2S)-2-hydroxypropyl]-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26N2O3 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CC1C3CCC2N1COC3 |
| Inchi Key | IEZFIXTXFGQQGQ-SPNCAKCLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | macroxine |
| Esol Class | Soluble |
| Functional Groups | CO, COCN(C)C, cN(C)C(C)=O |
| Compound Name | (1S,2R,4R,5S,7R)-2-[(2S)-2-hydroxypropyl]-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one |
| Exact Mass | 342.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26N2O3/c1-12(23)7-13-8-18-20(9-17-14(13)10-25-11-22(17)18)15-5-3-4-6-16(15)21(2)19(20)24/h3-6,12-14,17-18,23H,7-11H2,1-2H3/t12-,13-,14-,17+,18+,20-/m0/s1 |
| Smiles | C[C@@H](C[C@H]1C[C@@H]2[C@]3(C[C@@H]4[C@H]1COCN24)C5=CC=CC=C5N(C3=O)C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145