N-[2-[(6S,7R)-1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl]propan-2-yl]acetamide
PubChem CID: 145957028
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4162893 |
|---|---|
| Topological Polar Surface Area | 75.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | N-[2-[(6S,7R)-1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl]propan-2-yl]acetamide |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C18H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DRQIAVPAIDLSEH-YMTOWFKASA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.24 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.011 |
| Compound Name | N-[2-[(6S,7R)-1,3,3,7-tetramethyl-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl]propan-2-yl]acetamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6964854 |
| Inchi | InChI=1S/C18H26N2O3/c1-9-14(18(6,7)20-11(3)21)16(23)12-8-17(4,5)19-10(2)13(12)15(9)22/h8-9,14,19H,1-7H3,(H,20,21)/t9-,14-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C(=O)C2=CC(NC(=C2C1=O)C)(C)C)C(C)(C)NC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anacyclus Pyrethrum (Plant) Rel Props:Source_db:cmaup_ingredients