4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde

C22H23N3O4 — CID 113190088

IUPAC4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2)CC1
InChIInChI=1S/C22H23N3O4/c26-16-23-10-12-24(13-11-23)22(28)17-14-21(27)25(15-17)18-6-8-20(9-7-18)29-19-4-2-1-3-5-19/h1-9,16-17H,10-15H2
InChIKeyYEHZWUZBWBWNAM-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.13
Rot. Bonds5

About 4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde

4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 113190088) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
PubChem CID113190088
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2)CC1
InChIInChI=1S/C22H23N3O4/c26-16-23-10-12-24(13-11-23)22(28)17-14-21(27)25(15-17)18-6-8-20(9-7-18)29-19-4-2-1-3-5-19/h1-9,16-17H,10-15H2
InChIKeyYEHZWUZBWBWNAM-UHFFFAOYSA-N
XLogP2.13
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
CID 113190879
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525
4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
CID 113188456
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 29140001
4-(4-benzoylpiperazine-1-carbonyl)-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 47004545
4-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 122332538
ethyl 4-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 7374839
(4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 29134485
4-[5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
CID 113186532
1-[4-(4-aminophenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691781
1-(4-fluorophenyl)-4-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 122332541
1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 46779179

Frequently Asked Questions

What is the IUPAC name of 4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde (CID 113190088) is 4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)C2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2)CC1.
What is the InChIKey of 4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is YEHZWUZBWBWNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-16-23-10-12-24(13-11-23)22(28)17-14-21(27)25(15-17)18-6-8-20(9-7-18)29-19-4-2-1-3-5-19/h1-9,16-17H,10-15H2.
What are the key properties of 4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 393.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 113190088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).