(3aS)-2,2,3a,6,6,8,9-heptamethyl-4H-pyrrolo[2,3-g]quinolin-3-one
PubChem CID: 86302286
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| Compound Synonyms | CHEMBL3235604, BDBM50008525 |
|---|---|
| Topological Polar Surface Area | 41.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031 |
| Iupac Name | (3aS)-2,2,3a,6,6,8,9-heptamethyl-4H-pyrrolo[2,3-g]quinolin-3-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 1.9 |
| Molecular Formula | C18H24N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFYZRZOUDJVNSM-SFHVURJKSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.16 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.78 |
| Compound Name | (3aS)-2,2,3a,6,6,8,9-heptamethyl-4H-pyrrolo[2,3-g]quinolin-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 284.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8002985999999996 |
| Inchi | InChI=1S/C18H24N2O/c1-10-8-16(3,4)19-12-9-18(7)14(11(2)13(10)12)20-17(5,6)15(18)21/h8H,9H2,1-7H3/t18-/m0/s1 |
| Smiles | CC1=CC(N=C2C1=C(C3=NC(C(=O)[C@]3(C2)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