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

CovInDB Inhibitor

CI006138

Name

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

Molecular Formula

C₂₂H₂₄N₂O₅

Molecular Weight

396.1685219 g/mol

Structure

  Warhead   Similar Compounds

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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]-2-methoxy-phenyl] N-methoxy-N-methyl-carbamate

InChI

InChI=1S/C22H24N2O5/c1-23(28-3)22(26)29-19-10-8-16(14-20(19)27-2)9-11-21(25)24-13-12-17-6-4-5-7-18(17)15-24/h4-11,14H,12-13,15H2,1-3H3/b11-9+

InChI Key

ZUJNWRAQDSOTQS-PKNBQFBNSA-N

Canonical SMILES

COc1cc(/C=C/C(=O)N2CCc3ccccc3C2)ccc1OC(=O)N(C)OC

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

396.1685219 g/mol

Computed by RDKit

logP

3.303

Computed by ALOGPS

logS

-5.038

Computed by ALOGPS

Heavy Atom Count

29

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

5

Computed by RDKit

Topological Polar Surface Area

68.31 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.