N-[1-[(4aR)-1,3,3,4a-tetramethyl-4,7-dioxo-2H-cyclopenta[c]pyridin-6-yl]-2-methylpropan-2-yl]acetamide
PubChem CID: 145958898
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| Compound Synonyms | CHEMBL4160399 |
|---|---|
| Topological Polar Surface Area | 75.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | N-[1-[(4aR)-1,3,3,4a-tetramethyl-4,7-dioxo-2H-cyclopenta[c]pyridin-6-yl]-2-methylpropan-2-yl]acetamide |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C18H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IGRYWJPZWRJWMU-GOSISDBHSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.639 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.533 |
| Compound Name | N-[1-[(4aR)-1,3,3,4a-tetramethyl-4,7-dioxo-2H-cyclopenta[c]pyridin-6-yl]-2-methylpropan-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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8446854 |
| Inchi | InChI=1S/C18H26N2O3/c1-10-13-14(22)12(8-16(3,4)20-11(2)21)9-18(13,7)15(23)17(5,6)19-10/h9,19H,8H2,1-7H3,(H,20,21)/t18-/m1/s1 |
| Smiles | CC1=C2C(=O)C(=C[C@]2(C(=O)C(N1)(C)C)C)CC(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