2-[7-(5-carboxy-1,3-dioxoisoindol-2-yl)heptyl]-1,3-dioxoisoindole-5-carboxylic acid

C25H22N2O8 — CID 3100254

IUPAC2-[7-(5-carboxy-1,3-dioxoisoindol-2-yl)heptyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(CCCCCCCN1C(=O)c3ccc(C(=O)O)cc3C1=O)C2=O
InChIInChI=1S/C25H22N2O8/c28-20-16-8-6-14(24(32)33)12-18(16)22(30)26(20)10-4-2-1-3-5-11-27-21(29)17-9-7-15(25(34)35)13-19(17)23(27)31/h6-9,12-13H,1-5,10-11H2,(H,32,33)(H,34,35)
InChIKeyKZPSPDOOUWPINU-UHFFFAOYSA-N
MW478.46 g/mol
LogP2.93
Rot. Bonds10

About 2-[7-(5-carboxy-1,3-dioxoisoindol-2-yl)heptyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[7-(5-carboxy-1,3-dioxoisoindol-2-yl)heptyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 3100254) has the molecular formula C25H22N2O8 and a molecular weight of 478.46 g/mol. Its IUPAC name is 2-[7-(5-carboxy-1,3-dioxoisoindol-2-yl)heptyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[7-(5-carboxy-1,3-dioxoisoindol-2-yl)heptyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID3100254
Molecular FormulaC25H22N2O8
Molecular Weight478.46 g/mol
Exact Mass478.14
IUPAC Name2-[7-(5-carboxy-1,3-dioxoisoindol-2-yl)heptyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(CCCCCCCN1C(=O)c3ccc(C(=O)O)cc3C1=O)C2=O
InChIInChI=1S/C25H22N2O8/c28-20-16-8-6-14(24(32)33)12-18(16)22(30)26(20)10-4-2-1-3-5-11-27-21(29)17-9-7-15(25(34)35)13-19(17)23(27)31/h6-9,12-13H,1-5,10-11H2,(H,32,33)(H,34,35)
InChIKeyKZPSPDOOUWPINU-UHFFFAOYSA-N
XLogP2.93
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[7-(5-carboxy-1,3-dioxoisoindol-2-yl)heptyl]-1,3-dioxoisoindole-5-carboxylic acid 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 2-[7-(5-carboxy-1,3-dioxoisoindol-2-yl)heptyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[7-(5-carboxy-1,3-dioxoisoindol-2-yl)heptyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 3100254) is 2-[7-(5-carboxy-1,3-dioxoisoindol-2-yl)heptyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[7-(5-carboxy-1,3-dioxoisoindol-2-yl)heptyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[7-(5-carboxy-1,3-dioxoisoindol-2-yl)heptyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(CCCCCCCN1C(=O)c3ccc(C(=O)O)cc3C1=O)C2=O.
What is the InChIKey of 2-[7-(5-carboxy-1,3-dioxoisoindol-2-yl)heptyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is KZPSPDOOUWPINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O8/c28-20-16-8-6-14(24(32)33)12-18(16)22(30)26(20)10-4-2-1-3-5-11-27-21(29)17-9-7-15(25(34)35)13-19(17)23(27)31/h6-9,12-13H,1-5,10-11H2,(H,32,33)(H,34,35).
What are the key properties of 2-[7-(5-carboxy-1,3-dioxoisoindol-2-yl)heptyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[7-(5-carboxy-1,3-dioxoisoindol-2-yl)heptyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 478.46 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5-carboxy-1,3-dioxoisoindol-2-yl)heptyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 3100254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).