N-[2-[(6S,7R)-1,3,3-trimethyl-7-(2-methylprop-1-enyl)-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl]propan-2-yl]acetamide
PubChem CID: 145957863
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| Compound Synonyms | CHEMBL4159790 |
|---|---|
| Topological Polar Surface Area | 75.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | N-[2-[(6S,7R)-1,3,3-trimethyl-7-(2-methylprop-1-enyl)-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl]propan-2-yl]acetamide |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H30N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ABWKYIDRQYJQST-RHSMWYFYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.563 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.622 |
| Compound Name | N-[2-[(6S,7R)-1,3,3-trimethyl-7-(2-methylprop-1-enyl)-5,8-dioxo-6,7-dihydro-2H-isoquinolin-6-yl]propan-2-yl]acetamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.226 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5907884000000005 |
| Inchi | InChI=1S/C21H30N2O3/c1-11(2)9-14-17(21(7,8)23-13(4)24)19(26)15-10-20(5,6)22-12(3)16(15)18(14)25/h9-10,14,17,22H,1-8H3,(H,23,24)/t14-,17-/m1/s1 |
| Smiles | CC1=C2C(=CC(N1)(C)C)C(=O)[C@@H]([C@H](C2=O)C=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