N-[2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]ethyl]-N-methylformamide
PubChem CID: 5317376
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| Compound Synonyms | CHEMBL5195682 |
|---|---|
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]ethyl]-N-methylformamide |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H18N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXCSTESBYFFJSF-UHFFFAOYSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -5.988 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.128 |
| Compound Name | N-[2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]ethyl]-N-methylformamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.122 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.269637942857144 |
| Inchi | InChI=1S/C21H18N2O5/c1-23(10-24)5-4-14-7-19-20(27-11-26-19)8-15(14)17-6-13-2-3-18-21(28-12-25-18)16(13)9-22-17/h2-3,6-10H,4-5,11-12H2,1H3 |
| Smiles | CN(CCC1=CC2=C(C=C1C3=NC=C4C(=C3)C=CC5=C4OCO5)OCO2)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Incisa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients