4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde

C15H17N3O3 — CID 2877126

IUPAC4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1
InChIInChI=1S/C15H17N3O3/c19-11-16-6-8-17(9-7-16)13-10-14(20)18(15(13)21)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2
InChIKeyHNLOCPQNADFVSJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.09
Rot. Bonds3

About 4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde

4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde (PubChem CID 2877126) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde
PubChem CID2877126
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1
InChIInChI=1S/C15H17N3O3/c19-11-16-6-8-17(9-7-16)13-10-14(20)18(15(13)21)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2
InChIKeyHNLOCPQNADFVSJ-UHFFFAOYSA-N
XLogP0.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3S)-1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
CID 98292764
(3R)-1-(4-fluorophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1035324
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 2849920
1-(4-phenylsulfanylphenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 13220406
4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
CID 7107902
(3S)-3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 1113020
1-(3-chlorophenyl)-3-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3091910
(3S)-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 124717691
(3S)-3-(4-methylpiperazin-1-yl)-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
CID 1078963
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
[4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
CID 1239119
[4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
CID 4913643

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde (CID 2877126) is 4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde is O=CN1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1.
What is the InChIKey of 4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde?
The InChIKey is HNLOCPQNADFVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c19-11-16-6-8-17(9-7-16)13-10-14(20)18(15(13)21)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2.
What are the key properties of 4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde?
4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde has a molecular weight of 287.32 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde is sourced from PubChem (CID 2877126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).