N-[(1'S,5'S,8S)-5'-methoxy-6-methyl-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide
PubChem CID: 155564086
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| Compound Synonyms | CHEMBL4575855 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | N-[(1'S,5'S,8S)-5'-methoxy-6-methyl-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C19H22N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CXLCAHJIEKDMKU-FMEYXAORSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -6.009 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.425 |
| Compound Name | N-[(1'S,5'S,8S)-5'-methoxy-6-methyl-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 | 358.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.153 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5262120307692317 |
| Inchi | InChI=1S/C19H22N2O5/c1-20-9-12-6-15-16(26-11-25-15)8-14(12)19(18(20)23)5-4-13(24-3)7-17(19)21(2)10-22/h4-6,8,10,13,17H,7,9,11H2,1-3H3/t13-,17+,19+/m1/s1 |
| Smiles | CN1CC2=CC3=C(C=C2[C@@]4(C1=O)C=C[C@H](C[C@@H]4N(C)C=O)OC)OCO3 |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients