(E)-N-[(10E)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylprop-2-enamide
PubChem CID: 14729078
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-[(10E)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylprop-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C29H35N3O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIKYWSMFUHQKOS-PYWSDYSGSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -4.528 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.882 |
| Compound Name | (E)-N-[(10E)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylprop-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 489.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 489.263 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 489.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.789785866666668 |
| Inchi | InChI=1S/C29H35N3O4/c1-19(2)18-24-28(34)30-17-16-22-10-13-23(14-11-22)36-27(20(3)4)26(29(35)31-24)32-25(33)15-12-21-8-6-5-7-9-21/h5-17,19-20,24,26-27H,18H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)/b15-12+,17-16+ |
| Smiles | CC(C)CC1C(=O)N/C=C/C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)/C=C/C3=CC=CC=C3)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dacrycarpus Imbricatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients