2-(1-Hydroxyethyl)-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one
PubChem CID: 5318192
Connections displayed (default: 10).
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| Topological Polar Surface Area | 62.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1-hydroxyethyl)-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C21H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HNTFOMODUWFBCP-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.596 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.384 |
| Compound Name | 2-(1-Hydroxyethyl)-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7803282444444446 |
| Inchi | InChI=1S/C21H26N2O4/c1-11(24)20-10-22(2)17-12-9-27-16(8-14(12)20)21(18(17)20)13-6-4-5-7-15(13)23(26-3)19(21)25/h4-7,11-12,14,16-18,24H,8-10H2,1-3H3 |
| Smiles | CC(C12CN(C3C1C4(C5CC2C3CO5)C6=CC=CC=C6N(C4=O)OC)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients