[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N,N-diethylcarbamate

CovInDB Inhibitor

CI006137

Name

[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N,N-diethylcarbamate

Molecular Formula

C₂₆H₃₃N₃O₄

Molecular Weight

451.2471065 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N,N-diethylcarbamate

InChI

InChI=1S/C26H33N3O4/c1-4-28(5-2)26(31)33-23-13-11-21(19-24(23)32-3)12-14-25(30)29-17-15-27(16-18-29)20-22-9-7-6-8-10-22/h6-14,19H,4-5,15-18,20H2,1-3H3/b14-12+

InChI Key

LUVGFBXWMIIQJF-WYMLVPIESA-N

Canonical SMILES

CCN(CC)C(=O)Oc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc1OC

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

451.2471065 g/mol

Computed by RDKit

logP

3.564

Computed by ALOGPS

logS

-3.865

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

62.32 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.