5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione

C22H28ClN3O3 — CID 159160080

IUPAC5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione
SMILESO=C1CC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(C2CCCC2)N1
InChIInChI=1S/C22H28ClN3O3/c23-17-6-3-7-18(14-17)25-10-12-26(13-11-25)21(29)8-9-22(16-4-1-2-5-16)19(27)15-20(28)24-22/h3,6-7,14,16H,1-2,4-5,8-13,15H2,(H,24,28)
InChIKeyKKJLISVTQJPFSR-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.79
Rot. Bonds5

About 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione

5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione (PubChem CID 159160080) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione
PubChem CID159160080
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione
SMILESO=C1CC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(C2CCCC2)N1
InChIInChI=1S/C22H28ClN3O3/c23-17-6-3-7-18(14-17)25-10-12-26(13-11-25)21(29)8-9-22(16-4-1-2-5-16)19(27)15-20(28)24-22/h3,6-7,14,16H,1-2,4-5,8-13,15H2,(H,24,28)
InChIKeyKKJLISVTQJPFSR-UHFFFAOYSA-N
XLogP2.79
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione
CID 148755454
5-(4-chlorophenyl)-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437904
5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylimidazolidine-2,4-dione
CID 121437938
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
(5S,6R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9146026
5-[3-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidine-2,4-dione
CID 157376376
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-(4-methylsulfanylphenyl)imidazolidine-2,4-dione
CID 137468170
5-cyclopropyl-5-[3-[(3S)-3-methyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperazin-1-yl]-3-oxopropyl]pyrrolidine-2,4-dione
CID 158787061

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione?
The IUPAC name of 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione (CID 159160080) is 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione.
What is the SMILES notation for 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione?
The canonical SMILES for 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione is O=C1CC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(C2CCCC2)N1.
What is the InChIKey of 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione?
The InChIKey is KKJLISVTQJPFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c23-17-6-3-7-18(14-17)25-10-12-26(13-11-25)21(29)8-9-22(16-4-1-2-5-16)19(27)15-20(28)24-22/h3,6-7,14,16H,1-2,4-5,8-13,15H2,(H,24,28).
What are the key properties of 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione?
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione has a molecular weight of 417.94 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylpyrrolidine-2,4-dione is sourced from PubChem (CID 159160080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).