(4bR,7S,8aR)-4b-(3-hydroxypropyl)-7-methyl-7,8,8a,9-tetrahydro-6H-indeno[2,1-b]pyridin-5-one
PubChem CID: 101501409
Connections displayed (default: 10).
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| Topological Polar Surface Area | 50.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 357.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bR,7S,8aR)-4b-(3-hydroxypropyl)-7-methyl-7,8,8a,9-tetrahydro-6H-indeno[2,1-b]pyridin-5-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C16H21NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UUWWQFVGOFXKLC-HWWQOWPSSA-N |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (4bR,7S,8aR)-4b-(3-hydroxypropyl)-7-methyl-7,8,8a,9-tetrahydro-6H-indeno[2,1-b]pyridin-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 259.157 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 259.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 259.339 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6302480105263157 |
| Inchi | InChI=1S/C16H21NO2/c1-11-8-12-10-14-13(4-2-6-17-14)16(12,5-3-7-18)15(19)9-11/h2,4,6,11-12,18H,3,5,7-10H2,1H3/t11-,12+,16+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2CC3=C([C@@]2(C(=O)C1)CCCO)C=CC=N3 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients