[4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-prop-1-enyl]phenyl] N-ethyl-N-methyl-carbamate

CovInDB Inhibitor

CI006127

Name

[4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-prop-1-enyl]phenyl] N-ethyl-N-methyl-carbamate

Molecular Formula

C₂₂H₂₄N₂O₃

Molecular Weight

364.1786926 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

[4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-prop-1-enyl]phenyl] N-ethyl-N-methyl-carbamate

InChI

InChI=1S/C22H24N2O3/c1-3-23(2)22(26)27-20-11-8-17(9-12-20)10-13-21(25)24-15-14-18-6-4-5-7-19(18)16-24/h4-13H,3,14-16H2,1-2H3/b13-10+

InChI Key

MWFZYRJWHFSLOE-JLHYYAGUSA-N

Canonical SMILES

CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

364.1786926 g/mol

Computed by RDKit

logP

3.698

Computed by ALOGPS

logS

-5.098

Computed by ALOGPS

Heavy Atom Count

27

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

3

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

49.85 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.