4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde

C21H29N3O4 — CID 7107902

IUPAC4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
SMILESCCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(C=O)CC3)C2=O)cc1
InChIInChI=1S/C21H29N3O4/c1-2-3-4-5-14-28-18-8-6-17(7-9-18)24-20(26)15-19(21(24)27)23-12-10-22(16-25)11-13-23/h6-9,16,19H,2-5,10-15H2,1H3/t19-/m0/s1
InChIKeyACFGLLPBGKUZBX-IBGZPJMESA-N
MW387.48 g/mol
LogP2.05
Rot. Bonds9

About 4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde

4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde (PubChem CID 7107902) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
PubChem CID7107902
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
SMILESCCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(C=O)CC3)C2=O)cc1
InChIInChI=1S/C21H29N3O4/c1-2-3-4-5-14-28-18-8-6-17(7-9-18)24-20(26)15-19(21(24)27)23-12-10-22(16-25)11-13-23/h6-9,16,19H,2-5,10-15H2,1H3/t19-/m0/s1
InChIKeyACFGLLPBGKUZBX-IBGZPJMESA-N
XLogP2.05
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869017
3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 2850961
(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-yl)pyrrolidine-2,5-dione
CID 5298896
(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2273431
1-(4-butoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869051
1-(4-hexoxyphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2850054
1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2869099
(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 99935808
4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)piperazine-1-carbaldehyde
CID 2877126
ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 2858062
(3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 702410

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde (CID 7107902) is 4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde is CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(C=O)CC3)C2=O)cc1.
What is the InChIKey of 4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde?
The InChIKey is ACFGLLPBGKUZBX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N3O4/c1-2-3-4-5-14-28-18-8-6-17(7-9-18)24-20(26)15-19(21(24)27)23-12-10-22(16-25)11-13-23/h6-9,16,19H,2-5,10-15H2,1H3/t19-/m0/s1.
What are the key properties of 4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde?
4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde has a molecular weight of 387.48 g/mol, XLogP of 2.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 7107902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).