1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid

C27H30ClN3O6 — CID 70359716

IUPAC1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid
SMILESO=C(CN1CC(c2ccc(Cl)cc2)CC1=O)N1CCN(Cc2ccccc2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H26ClN3O2.C4H4O4/c24-21-8-6-19(7-9-21)20-14-22(28)27(16-20)17-23(29)26-12-10-25(11-13-26)15-18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-9,20H,10-17H2;1-2H,(H,5,6)(H,7,8)
InChIKeyGKLCIYTVQWHCEP-UHFFFAOYSA-N
MW528.01 g/mol
LogP2.71
Rot. Bonds7

About 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid

1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid (PubChem CID 70359716) has the molecular formula C27H30ClN3O6 and a molecular weight of 528.01 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid
PubChem CID70359716
Molecular FormulaC27H30ClN3O6
Molecular Weight528.01 g/mol
Exact Mass527.18
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid
SMILESO=C(CN1CC(c2ccc(Cl)cc2)CC1=O)N1CCN(Cc2ccccc2)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H26ClN3O2.C4H4O4/c24-21-8-6-19(7-9-21)20-14-22(28)27(16-20)17-23(29)26-12-10-25(11-13-26)15-18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-9,20H,10-17H2;1-2H,(H,5,6)(H,7,8)
InChIKeyGKLCIYTVQWHCEP-UHFFFAOYSA-N
XLogP2.71
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-2-one
CID 23039534
1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-phenylpyrrolidin-2-one
CID 91837974
(4R)-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-phenylpyrrolidin-2-one
CID 124854698
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid
CID 70446673
1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)
CID 6436573
(4R)-1-[2-[3-(2-chlorophenoxy)azetidin-1-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
CID 97274809
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 56921578
4-(4-benzylpiperazine-1-carbonyl)-1-(4-chlorophenyl)pyrrolidin-2-one
CID 17082154
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 781884
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid (CID 70359716) is 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid is O=C(CN1CC(c2ccc(Cl)cc2)CC1=O)N1CCN(Cc2ccccc2)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid?
The InChIKey is GKLCIYTVQWHCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2.C4H4O4/c24-21-8-6-19(7-9-21)20-14-22(28)27(16-20)17-23(29)26-12-10-25(11-13-26)15-18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-9,20H,10-17H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid?
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid has a molecular weight of 528.01 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid is sourced from PubChem (CID 70359716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).