2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid

C21H26N4O5 — CID 146485105

IUPAC2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C21H26N4O5/c26-18-5-4-17(20(29)22-18)25-12-16-14(2-1-3-15(16)21(25)30)6-7-23-8-10-24(11-9-23)13-19(27)28/h1-3,17H,4-13H2,(H,27,28)(H,22,26,29)
InChIKeyHUDUKLMLXIPUFF-UHFFFAOYSA-N
MW414.46 g/mol
LogP-0.31
Rot. Bonds6

About 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid

2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid (PubChem CID 146485105) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid
PubChem CID146485105
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C21H26N4O5/c26-18-5-4-17(20(29)22-18)25-12-16-14(2-1-3-15(16)21(25)30)6-7-23-8-10-24(11-9-23)13-19(27)28/h1-3,17H,4-13H2,(H,27,28)(H,22,26,29)
InChIKeyHUDUKLMLXIPUFF-UHFFFAOYSA-N
XLogP-0.31
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazine-1-carboxamide
CID 146380171
5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxypentanoic acid
CID 156535665
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
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459
3-[3-oxo-7-(2-oxo-2-piperidin-1-ylethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809534
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid
CID 156735816
3-[7-(5-iodopentyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172548311
3-[7-[[4-amino-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715820
3-[3-oxo-7-[(2-piperazin-1-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738612
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid (CID 146485105) is 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(CCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid?
The InChIKey is HUDUKLMLXIPUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c26-18-5-4-17(20(29)22-18)25-12-16-14(2-1-3-15(16)21(25)30)6-7-23-8-10-24(11-9-23)13-19(27)28/h1-3,17H,4-13H2,(H,27,28)(H,22,26,29).
What are the key properties of 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid?
2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid has a molecular weight of 414.46 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 146485105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).