N-(13-hydroxy-8,15-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,11(19),12,14,16-nonaen-9-yl)-3-methylbut-2-enamide
PubChem CID: 73346121
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| Compound Synonyms | CHEMBL2419311 |
|---|---|
| Topological Polar Surface Area | 66.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-(13-hydroxy-8,15-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,11(19),12,14,16-nonaen-9-yl)-3-methylbut-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C22H17N3O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWIBKNRYVHDQHU-UHFFFAOYSA-N |
| Fcsp3 | 0.0909090909090909 |
| Logs | -6.763 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.078 |
| Compound Name | N-(13-hydroxy-8,15-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,11(19),12,14,16-nonaen-9-yl)-3-methylbut-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 355.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.132 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 355.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.111402140740741 |
| Inchi | InChI=1S/C22H17N3O2/c1-12(2)9-19(27)24-18-11-13-10-17(26)21-20-15(7-8-23-21)14-5-3-4-6-16(14)25(18)22(13)20/h3-11,26H,1-2H3,(H,24,27) |
| Smiles | CC(=CC(=O)NC1=CC2=C3N1C4=CC=CC=C4C5=C3C(=NC=C5)C(=C2)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Daniellii (Plant) Rel Props:Source_db:cmaup_ingredients