[4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N,N-diphenylcarbamate
Inhibitor information
- CovInDB Inhibitor
- CI006139
- Name
- [4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N,N-diphenylcarbamate
- Molecular Formula
- C32H28N2O4
- Molecular Weight
- 504.2049074 g/mol
- Structure
-
- IUPAC Name
- [4-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N,N-diphenylcarbamate
- InChI
- InChI=1S/C32H28N2O4/c1-37-30-22-24(17-19-31(35)33-21-20-25-10-8-9-11-26(25)23-33)16-18-29(30)38-32(36)34(27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-19,22H,20-21,23H2,1H3/b19-17+
- InChI Key
- AJGKMXXAHDHHEF-HTXNQAPBSA-N
- Canonical SMILES
- COc1cc(/C=C/C(=O)N2CCc3ccccc3C2)ccc1OC(=O)N(c1ccccc1)c1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
504.2049074 g/mol
Computed by RDKit
- logP
-
5.227
Computed by ALOGPS
- logS
-
-6.495
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
5
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 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.