[2-methoxy-4-[(E)-3-oxo-3-(1-piperidyl)prop-1-enyl]phenyl] N,N-dimethylcarbamate
Inhibitor information
- CovInDB Inhibitor
- CI006133
- Name
- [2-methoxy-4-[(E)-3-oxo-3-(1-piperidyl)prop-1-enyl]phenyl] N,N-dimethylcarbamate
- Molecular Formula
- C18H24N2O4
- Molecular Weight
- 332.1736072 g/mol
- Structure
-
- IUPAC Name
- [2-methoxy-4-[(E)-3-oxo-3-(1-piperidyl)prop-1-enyl]phenyl] N,N-dimethylcarbamate
- InChI
- InChI=1S/C18H24N2O4/c1-19(2)18(22)24-15-9-7-14(13-16(15)23-3)8-10-17(21)20-11-5-4-6-12-20/h7-10,13H,4-6,11-12H2,1-3H3/b10-8+
- InChI Key
- RVHOEUHHAHFBJU-CSKARUKUSA-N
- Canonical SMILES
- COc1cc(/C=C/C(=O)N2CCCCC2)ccc1OC(=O)N(C)C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
332.1736072 g/mol
Computed by RDKit
- logP
-
2.28
Computed by ALOGPS
- logS
-
-3.795
Computed by ALOGPS
- Heavy Atom Count
-
24
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
59.08 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|