(8aR)-2,2,4-trimethyl-6,8a-di(propan-2-yl)-8,9-dihydrocyclopenta[g]quinolin-7-one
PubChem CID: 90670767
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| Topological Polar Surface Area | 29.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031 |
| Iupac Name | (8aR)-2,2,4-trimethyl-6,8a-di(propan-2-yl)-8,9-dihydrocyclopenta[g]quinolin-7-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 3.3 |
| Molecular Formula | C21H29NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | ODJKLTMZWLSOQR-OAQYLSRUSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -5.732 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.344 |
| Compound Name | (8aR)-2,2,4-trimethyl-6,8a-di(propan-2-yl)-8,9-dihydrocyclopenta[g]quinolin-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 311.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 311.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7118078000000003 |
| Inchi | InChI=1S/C21H29NO/c1-12(2)19-16-8-15-14(5)9-20(6,7)22-17(15)10-21(16,13(3)4)11-18(19)23/h8-9,12-13H,10-11H2,1-7H3/t21-/m1/s1 |
| Smiles | CC1=CC(N=C2C1=CC3=C(C(=O)C[C@]3(C2)C(C)C)C(C)C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Glandulifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all