4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one

C26H31N3O5 — CID 47004546

IUPAC4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(CCN2CC(C(=O)N3CCN(C(=O)c4ccccc4)CC3)CC2=O)cc1OC
InChIInChI=1S/C26H31N3O5/c1-33-22-9-8-19(16-23(22)34-2)10-11-29-18-21(17-24(29)30)26(32)28-14-12-27(13-15-28)25(31)20-6-4-3-5-7-20/h3-9,16,21H,10-15,17-18H2,1-2H3
InChIKeyJGVFDAQYBJIGEH-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.08
Rot. Bonds7

About 4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one

4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 47004546) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID47004546
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(CCN2CC(C(=O)N3CCN(C(=O)c4ccccc4)CC3)CC2=O)cc1OC
InChIInChI=1S/C26H31N3O5/c1-33-22-9-8-19(16-23(22)34-2)10-11-29-18-21(17-24(29)30)26(32)28-14-12-27(13-15-28)25(31)20-6-4-3-5-7-20/h3-9,16,21H,10-15,17-18H2,1-2H3
InChIKeyJGVFDAQYBJIGEH-UHFFFAOYSA-N
XLogP2.08
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-aminopiperidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 119376087
(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrrolidin-2-one
CID 41203116
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxypyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 108754221
1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108935012
4-(4-benzoylpiperazine-1-carbonyl)-1-propylpyrrolidin-2-one
CID 110346238
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
4-(3-aminopiperidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 119380855
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20990714
4-(4-benzoylpiperazine-1-carbonyl)-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 24624490
(4S)-4-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 29132030
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 51868944

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one (CID 47004546) is 4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc(CCN2CC(C(=O)N3CCN(C(=O)c4ccccc4)CC3)CC2=O)cc1OC.
What is the InChIKey of 4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is JGVFDAQYBJIGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-33-22-9-8-19(16-23(22)34-2)10-11-29-18-21(17-24(29)30)26(32)28-14-12-27(13-15-28)25(31)20-6-4-3-5-7-20/h3-9,16,21H,10-15,17-18H2,1-2H3.
What are the key properties of 4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one?
4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 465.55 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 47004546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).