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

C28H26Cl3N5O2 — CID 70155214

IUPAC4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-phenoxybenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(CC(c2cnc[nH]2)N2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1ccccc1
InChIInChI=1S/C28H24ClN5O2.2ClH/c29-22-5-4-6-23(15-22)34-12-11-33(18-28(34)35)26(25-17-31-19-32-25)13-20-9-10-21(16-30)27(14-20)36-24-7-2-1-3-8-24;;/h1-10,14-15,17,19,26H,11-13,18H2,(H,31,32);2*1H
InChIKeyMSXJHBBVGNYPBP-UHFFFAOYSA-N
MW570.91 g/mol
LogP6.20
Rot. Bonds7

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

4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-phenoxybenzonitrile;dihydrochloride (PubChem CID 70155214) has the molecular formula C28H26Cl3N5O2 and a molecular weight of 570.91 g/mol. Its IUPAC name is 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-phenoxybenzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-phenoxybenzonitrile;dihydrochloride
PubChem CID70155214
Molecular FormulaC28H26Cl3N5O2
Molecular Weight570.91 g/mol
Exact Mass569.12
IUPAC Name4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-phenoxybenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(CC(c2cnc[nH]2)N2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1ccccc1
InChIInChI=1S/C28H24ClN5O2.2ClH/c29-22-5-4-6-23(15-22)34-12-11-33(18-28(34)35)26(25-17-31-19-32-25)13-20-9-10-21(16-30)27(14-20)36-24-7-2-1-3-8-24;;/h1-10,14-15,17,19,26H,11-13,18H2,(H,31,32);2*1H
InChIKeyMSXJHBBVGNYPBP-UHFFFAOYSA-N
XLogP6.20
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.91
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-phenoxybenzonitrile;dihydrochloride?
The IUPAC name of 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-phenoxybenzonitrile;dihydrochloride (CID 70155214) is 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-phenoxybenzonitrile;dihydrochloride.
What is the SMILES notation for 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-phenoxybenzonitrile;dihydrochloride?
The canonical SMILES for 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-phenoxybenzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(CC(c2cnc[nH]2)N2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1ccccc1.
What is the InChIKey of 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-phenoxybenzonitrile;dihydrochloride?
The InChIKey is MSXJHBBVGNYPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O2.2ClH/c29-22-5-4-6-23(15-22)34-12-11-33(18-28(34)35)26(25-17-31-19-32-25)13-20-9-10-21(16-30)27(14-20)36-24-7-2-1-3-8-24;;/h1-10,14-15,17,19,26H,11-13,18H2,(H,31,32);2*1H.
What are the key properties of 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-phenoxybenzonitrile;dihydrochloride?
4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-phenoxybenzonitrile;dihydrochloride has a molecular weight of 570.91 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]-2-phenoxybenzonitrile;dihydrochloride is sourced from PubChem (CID 70155214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).