[2-methoxy-4-[(E)-3-oxo-3-(1-piperidyl)prop-1-enyl]phenyl] N,N-diphenylcarbamate
Inhibitor information
- CovInDB Inhibitor
- CI006132
- Name
- [2-methoxy-4-[(E)-3-oxo-3-(1-piperidyl)prop-1-enyl]phenyl] N,N-diphenylcarbamate
- Molecular Formula
- C28H28N2O4
- Molecular Weight
- 456.2049074 g/mol
- Structure
-
- IUPAC Name
- [2-methoxy-4-[(E)-3-oxo-3-(1-piperidyl)prop-1-enyl]phenyl] N,N-diphenylcarbamate
- InChI
- InChI=1S/C28H28N2O4/c1-33-26-21-22(16-18-27(31)29-19-9-4-10-20-29)15-17-25(26)34-28(32)30(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-3,5-8,11-18,21H,4,9-10,19-20H2,1H3/b18-16+
- InChI Key
- FRTYPMGQTQZTSS-FBMGVBCBSA-N
- Canonical SMILES
- COc1cc(/C=C/C(=O)N2CCCCC2)ccc1OC(=O)N(c1ccccc1)c1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
456.2049074 g/mol
Computed by RDKit
- logP
-
4.681
Computed by ALOGPS
- logS
-
-5.996
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
59.08 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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