N-[(1'S,5'S,8S)-5'-methoxy-6-(3-methylbutyl)-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide
PubChem CID: 155559441
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4563310 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | N-[(1'S,5'S,8S)-5'-methoxy-6-(3-methylbutyl)-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C23H30N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RLUZFUBCSXWQIK-FHZYATBESA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -3.13 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.389 |
| Compound Name | N-[(1'S,5'S,8S)-5'-methoxy-6-(3-methylbutyl)-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.215 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.718012400000002 |
| Inchi | InChI=1S/C23H30N2O5/c1-15(2)6-8-25-12-16-9-19-20(30-14-29-19)11-18(16)23(22(25)27)7-5-17(28-4)10-21(23)24(3)13-26/h5,7,9,11,13,15,17,21H,6,8,10,12,14H2,1-4H3/t17-,21+,23+/m1/s1 |
| Smiles | CC(C)CCN1CC2=CC3=C(C=C2[C@@]4(C1=O)C=C[C@H](C[C@@H]4N(C)C=O)OC)OCO3 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients