4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride

C27H25Cl3N6O2 — CID 70122052

IUPAC4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccnc1
InChIInChI=1S/C27H23ClN6O2.2ClH/c28-22-3-1-4-23(12-22)34-10-9-32(18-27(34)35)17-24-14-31-19-33(24)16-20-6-7-21(13-29)26(11-20)36-25-5-2-8-30-15-25;;/h1-8,11-12,14-15,19H,9-10,16-18H2;2*1H
InChIKeyQFNDWFVKQQGUEO-UHFFFAOYSA-N
MW571.90 g/mol
LogP5.34
Rot. Bonds7

About 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride

4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride (PubChem CID 70122052) has the molecular formula C27H25Cl3N6O2 and a molecular weight of 571.90 g/mol. Its IUPAC name is 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride
PubChem CID70122052
Molecular FormulaC27H25Cl3N6O2
Molecular Weight571.90 g/mol
Exact Mass570.11
IUPAC Name4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccnc1
InChIInChI=1S/C27H23ClN6O2.2ClH/c28-22-3-1-4-23(12-22)34-10-9-32(18-27(34)35)17-24-14-31-19-33(24)16-20-6-7-21(13-29)26(11-20)36-25-5-2-8-30-15-25;;/h1-8,11-12,14-15,19H,9-10,16-18H2;2*1H
InChIKeyQFNDWFVKQQGUEO-UHFFFAOYSA-N
XLogP5.34
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.90
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 10280112
2-(4-chlorophenoxy)-4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 10143267
4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-(trifluoromethoxy)benzonitrile;dihydrochloride
CID 22464361
1-(3-chlorophenyl)-4-[[3-[(4-isocyano-3-pyridin-3-yloxyphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 59872576
1-(3-chlorophenyl)-4-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 118908260
4-[[2-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-methoxybenzonitrile
CID 18690679
4-[[3-[(4-isocyano-3-phenoxyphenyl)methyl]imidazol-4-yl]methyl]-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 177106023
1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride
CID 142032322
4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-phenoxybenzonitrile;dihydrochloride
CID 70155214
4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile;dihydrochloride
CID 70137620
4-[[5-[2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]imidazol-1-yl]methyl]benzonitrile
CID 70154724
4-[[5-[[(2R)-4-(3-chlorophenyl)-2-(ethylsulfonylmethyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11799904

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride?
The IUPAC name of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride (CID 70122052) is 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride.
What is the SMILES notation for 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride?
The canonical SMILES for 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1cccnc1.
What is the InChIKey of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride?
The InChIKey is QFNDWFVKQQGUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O2.2ClH/c28-22-3-1-4-23(12-22)34-10-9-32(18-27(34)35)17-24-14-31-19-33(24)16-20-6-7-21(13-29)26(11-20)36-25-5-2-8-30-15-25;;/h1-8,11-12,14-15,19H,9-10,16-18H2;2*1H.
What are the key properties of 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride?
4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]-2-pyridin-3-yloxybenzonitrile;dihydrochloride has a molecular weight of 571.90 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-pyridin-3-yloxybenzonitrile;dihydrochloride is sourced from PubChem (CID 70122052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).