5-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]pyrrolidin-2-one
PubChem CID: 122179178
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| Compound Synonyms | CHEMBL3581897 |
|---|---|
| Topological Polar Surface Area | 57.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 656.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]pyrrolidin-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C24H31N3O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RRTXJXHCVJRGEW-NOORGGLASA-N |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 5-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]pyrrolidin-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 393.242 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 393.242 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 393.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.283447372413793 |
| Inchi | InChI=1S/C24H31N3O2/c1-3-14-8-13-9-18-23-15(6-7-27(12-13)24(14)18)16-11-21(29-2)17(10-20(16)26-23)19-4-5-22(28)25-19/h10-11,13-14,18-19,24,26H,3-9,12H2,1-2H3,(H,25,28)/t13-,14-,18-,19?,24-/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6CCC(=O)N6 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients