3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione

C13H18N4O4 — CID 5093773

IUPAC3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCCN(C3CC(=O)NC3=O)CC2)C(=O)N1
InChIInChI=1S/C13H18N4O4/c18-10-6-8(12(20)14-10)16-2-1-3-17(5-4-16)9-7-11(19)15-13(9)21/h8-9H,1-7H2,(H,14,18,20)(H,15,19,21)
InChIKeyLLOYRASVQWRXBU-UHFFFAOYSA-N
MW294.31 g/mol
LogP-2.18
Rot. Bonds2

About 3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione

3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione (PubChem CID 5093773) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione
PubChem CID5093773
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCCN(C3CC(=O)NC3=O)CC2)C(=O)N1
InChIInChI=1S/C13H18N4O4/c18-10-6-8(12(20)14-10)16-2-1-3-17(5-4-16)9-7-11(19)15-13(9)21/h8-9H,1-7H2,(H,14,18,20)(H,15,19,21)
InChIKeyLLOYRASVQWRXBU-UHFFFAOYSA-N
XLogP-2.18
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-2.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione 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 3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione (CID 5093773) is 3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione is O=C1CC(N2CCCN(C3CC(=O)NC3=O)CC2)C(=O)N1.
What is the InChIKey of 3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione?
The InChIKey is LLOYRASVQWRXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c18-10-6-8(12(20)14-10)16-2-1-3-17(5-4-16)9-7-11(19)15-13(9)21/h8-9H,1-7H2,(H,14,18,20)(H,15,19,21).
What are the key properties of 3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione?
3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione has a molecular weight of 294.31 g/mol, XLogP of -2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 5093773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).