4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile

C30H28ClN5O4 — CID 10187763

IUPAC4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccc(OCCO)c1
InChIInChI=1S/C30H28ClN5O4/c31-24-3-1-4-25(14-24)36-10-9-34(20-30(36)38)19-26-17-33-21-35(26)18-22-7-8-23(16-32)29(13-22)40-28-6-2-5-27(15-28)39-12-11-37/h1-8,13-15,17,21,37H,9-12,18-20H2
InChIKeyMOLIDNVFZBNVNE-UHFFFAOYSA-N
MW558.04 g/mol
LogP4.47
Rot. Bonds10

About 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile

4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile (PubChem CID 10187763) has the molecular formula C30H28ClN5O4 and a molecular weight of 558.04 g/mol. Its IUPAC name is 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile
PubChem CID10187763
Molecular FormulaC30H28ClN5O4
Molecular Weight558.04 g/mol
Exact Mass557.18
IUPAC Name4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccc(OCCO)c1
InChIInChI=1S/C30H28ClN5O4/c31-24-3-1-4-25(14-24)36-10-9-34(20-30(36)38)19-26-17-33-21-35(26)18-22-7-8-23(16-32)29(13-22)40-28-6-2-5-27(15-28)39-12-11-37/h1-8,13-15,17,21,37H,9-12,18-20H2
InChIKeyMOLIDNVFZBNVNE-UHFFFAOYSA-N
XLogP4.47
TPSA103.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.04
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile?
The IUPAC name of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile (CID 10187763) is 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile.
What is the SMILES notation for 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile?
The canonical SMILES for 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile is N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccc(OCCO)c1.
What is the InChIKey of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile?
The InChIKey is MOLIDNVFZBNVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O4/c31-24-3-1-4-25(14-24)36-10-9-34(20-30(36)38)19-26-17-33-21-35(26)18-22-7-8-23(16-32)29(13-22)40-28-6-2-5-27(15-28)39-12-11-37/h1-8,13-15,17,21,37H,9-12,18-20H2.
What are the key properties of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile?
4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile has a molecular weight of 558.04 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile is sourced from PubChem (CID 10187763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).