[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

C21H26N2O7 — CID 22084358

IUPAC[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)COC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H26N2O7/c24-16(7-3-1-5-13-22-17(25)9-10-18(22)26)15-30-21(29)8-4-2-6-14-23-19(27)11-12-20(23)28/h9-12H,1-8,13-15H2
InChIKeySJAPEYZTCLEOOO-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.07
Rot. Bonds14

About [7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 22084358) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is [7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID22084358
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)COC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C21H26N2O7/c24-16(7-3-1-5-13-22-17(25)9-10-18(22)26)15-30-21(29)8-4-2-6-14-23-19(27)11-12-20(23)28/h9-12H,1-8,13-15H2
InChIKeySJAPEYZTCLEOOO-UHFFFAOYSA-N
XLogP1.07
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl] 6-(2,5-dioxopyrrol-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 [7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of [7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 22084358) is [7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for [7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for [7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is O=C(CCCCCN1C(=O)C=CC1=O)COC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of [7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is SJAPEYZTCLEOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7/c24-16(7-3-1-5-13-22-17(25)9-10-18(22)26)15-30-21(29)8-4-2-6-14-23-19(27)11-12-20(23)28/h9-12H,1-8,13-15H2.
What are the key properties of [7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 418.45 g/mol, XLogP of 1.07, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 22084358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).