1-[(1R,14R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-yl]propan-2-one
PubChem CID: 72191029
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| Compound Synonyms | CHEMBL2409163 |
|---|---|
| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[(1R,14R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-yl]propan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C23H30N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RJITZLAAWJSIDF-LGXLHQAVSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -4.219 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.202 |
| Compound Name | 1-[(1R,14R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-yl]propan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.231 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 366.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.388197666666667 |
| Inchi | InChI=1S/C23H30N2O2/c1-4-14-10-15-11-19-22-17(18-12-16(27-3)5-6-20(18)24-22)7-8-25(23(14)19)21(15)9-13(2)26/h5-6,12,14-15,19,21,23-24H,4,7-11H2,1-3H3/t14-,15-,19-,21+,23-/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N([C@@H]2CC(=O)C)CCC4=C3NC5=C4C=C(C=C5)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients