3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid

C21H24N2O6 — CID 156735816

IUPAC3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid
SMILESO=C1CCC(N2Cc3c(CCCOC4CC(C(=O)O)C4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H24N2O6/c24-18-7-6-17(19(25)22-18)23-11-16-12(3-1-5-15(16)20(23)26)4-2-8-29-14-9-13(10-14)21(27)28/h1,3,5,13-14,17H,2,4,6-11H2,(H,27,28)(H,22,24,25)
InChIKeyVNSZUQBDEXWAEQ-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.26
Rot. Bonds7

About 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid

3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid (PubChem CID 156735816) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid
PubChem CID156735816
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid
SMILESO=C1CCC(N2Cc3c(CCCOC4CC(C(=O)O)C4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H24N2O6/c24-18-7-6-17(19(25)22-18)23-11-16-12(3-1-5-15(16)20(23)26)4-2-8-29-14-9-13(10-14)21(27)28/h1,3,5,13-14,17H,2,4,6-11H2,(H,27,28)(H,22,24,25)
InChIKeyVNSZUQBDEXWAEQ-UHFFFAOYSA-N
XLogP1.26
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[3-[2-[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149278520
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808
3-[7-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292389
3-[7-[3-(2-methoxyethoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 147558760
2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexoxy]ethoxy]ethyl carbamate
CID 174979530
3-[7-(5-iodopentyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172548311
3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156735812
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459
5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxypentanoic acid
CID 156535665
3-[7-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292375
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazine-1-carboxamide
CID 146380171
2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid
CID 146485105

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid (CID 156735816) is 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid is O=C1CCC(N2Cc3c(CCCOC4CC(C(=O)O)C4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid?
The InChIKey is VNSZUQBDEXWAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c24-18-7-6-17(19(25)22-18)23-11-16-12(3-1-5-15(16)20(23)26)4-2-8-29-14-9-13(10-14)21(27)28/h1,3,5,13-14,17H,2,4,6-11H2,(H,27,28)(H,22,24,25).
What are the key properties of 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid?
3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid has a molecular weight of 400.43 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156735816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).