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

CovInDB Inhibitor

CI006141

Name

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

Molecular Formula

C₂₄H₂₈N₂O₄

Molecular Weight

408.2049074 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]-2-methoxy-phenyl] N,N-diethylcarbamate

InChI

InChI=1S/C24H28N2O4/c1-4-25(5-2)24(28)30-21-12-10-18(16-22(21)29-3)11-13-23(27)26-15-14-19-8-6-7-9-20(19)17-26/h6-13,16H,4-5,14-15,17H2,1-3H3/b13-11+

InChI Key

XINGJGMSNDJSNH-ACCUITESSA-N

Canonical SMILES

CCN(CC)C(=O)Oc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1OC

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

408.2049074 g/mol

Computed by RDKit

logP

3.978

Computed by ALOGPS

logS

-5.155

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

3

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 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.