hexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate

C21H34N2O5 — CID 50899263

IUPAChexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
SMILESCCCCCCOC(=O)C(CCCCN1C(=O)CCC1=O)N1CCCCC1=O
InChIInChI=1S/C21H34N2O5/c1-2-3-4-9-16-28-21(27)17(22-14-8-6-11-18(22)24)10-5-7-15-23-19(25)12-13-20(23)26/h17H,2-16H2,1H3
InChIKeyLNSKUWIFWXIIDU-UHFFFAOYSA-N
MW394.51 g/mol
LogP2.81
Rot. Bonds12

About hexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate

hexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate (PubChem CID 50899263) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is hexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate.

Molecular Properties

Compound Namehexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
PubChem CID50899263
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Namehexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate
SMILESCCCCCCOC(=O)C(CCCCN1C(=O)CCC1=O)N1CCCCC1=O
InChIInChI=1S/C21H34N2O5/c1-2-3-4-9-16-28-21(27)17(22-14-8-6-11-18(22)24)10-5-7-15-23-19(25)12-13-20(23)26/h17H,2-16H2,1H3
InChIKeyLNSKUWIFWXIIDU-UHFFFAOYSA-N
XLogP2.81
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze hexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate?
The IUPAC name of hexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate (CID 50899263) is hexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate.
What is the SMILES notation for hexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate?
The canonical SMILES for hexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate is CCCCCCOC(=O)C(CCCCN1C(=O)CCC1=O)N1CCCCC1=O.
What is the InChIKey of hexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate?
The InChIKey is LNSKUWIFWXIIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-2-3-4-9-16-28-21(27)17(22-14-8-6-11-18(22)24)10-5-7-15-23-19(25)12-13-20(23)26/h17H,2-16H2,1H3.
What are the key properties of hexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate?
hexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate has a molecular weight of 394.51 g/mol, XLogP of 2.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 6-(2,5-dioxopyrrolidin-1-yl)-2-(2-oxopiperidin-1-yl)hexanoate is sourced from PubChem (CID 50899263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).