4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride

C26H26Cl3N5O — CID 67619389

IUPAC4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride
SMILESCC#CCC1CN(c2cccc(Cl)c2)C(=O)CN1C(Cc1ccc(C#N)cc1)c1cnc[nH]1.Cl.Cl
InChIInChI=1S/C26H24ClN5O.2ClH/c1-2-3-6-23-16-32(22-7-4-5-21(27)13-22)26(33)17-31(23)25(24-15-29-18-30-24)12-19-8-10-20(14-28)11-9-19;;/h4-5,7-11,13,15,18,23,25H,6,12,16-17H2,1H3,(H,29,30);2*1H
InChIKeyJYBYSHGBPLLRJU-UHFFFAOYSA-N
MW530.89 g/mol
LogP5.19
Rot. Bonds6

About 4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride

4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride (PubChem CID 67619389) has the molecular formula C26H26Cl3N5O and a molecular weight of 530.89 g/mol. Its IUPAC name is 4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride
PubChem CID67619389
Molecular FormulaC26H26Cl3N5O
Molecular Weight530.89 g/mol
Exact Mass529.12
IUPAC Name4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride
SMILESCC#CCC1CN(c2cccc(Cl)c2)C(=O)CN1C(Cc1ccc(C#N)cc1)c1cnc[nH]1.Cl.Cl
InChIInChI=1S/C26H24ClN5O.2ClH/c1-2-3-6-23-16-32(22-7-4-5-21(27)13-22)26(33)17-31(23)25(24-15-29-18-30-24)12-19-8-10-20(14-28)11-9-19;;/h4-5,7-11,13,15,18,23,25H,6,12,16-17H2,1H3,(H,29,30);2*1H
InChIKeyJYBYSHGBPLLRJU-UHFFFAOYSA-N
XLogP5.19
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.89
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride?
The IUPAC name of 4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride (CID 67619389) is 4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride is CC#CCC1CN(c2cccc(Cl)c2)C(=O)CN1C(Cc1ccc(C#N)cc1)c1cnc[nH]1.Cl.Cl.
What is the InChIKey of 4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride?
The InChIKey is JYBYSHGBPLLRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O.2ClH/c1-2-3-6-23-16-32(22-7-4-5-21(27)13-22)26(33)17-31(23)25(24-15-29-18-30-24)12-19-8-10-20(14-28)11-9-19;;/h4-5,7-11,13,15,18,23,25H,6,12,16-17H2,1H3,(H,29,30);2*1H.
What are the key properties of 4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride?
4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride has a molecular weight of 530.89 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-but-2-ynyl-4-(3-chlorophenyl)-5-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 67619389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).