[4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N-ethyl-N-methyl-carbamate
Inhibitor information
- CovInDB Inhibitor
- CI006124
- Name
- [4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N-ethyl-N-methyl-carbamate
- Molecular Formula
- C23H26N2O4
- Molecular Weight
- 394.1892573 g/mol
- Structure
-
- IUPAC Name
- [4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N-ethyl-N-methyl-carbamate
- InChI
- InChI=1S/C23H26N2O4/c1-4-24(2)23(27)29-20-11-9-17(15-21(20)28-3)10-12-22(26)25-14-13-18-7-5-6-8-19(18)16-25/h5-12,15H,4,13-14,16H2,1-3H3/b12-10+
- InChI Key
- LFDKTRKHMGXBPS-ZRDIBKRKSA-N
- Canonical SMILES
- CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCc3ccccc3C2)cc1OC
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
394.1892573 g/mol
Computed by RDKit
- logP
-
3.515
Computed by ALOGPS
- logS
-
-4.926
Computed by ALOGPS
- Heavy Atom Count
-
29
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
-
5
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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bioactivity
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ADMET
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.