tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate

C26H31N3O5 — CID 171508905

IUPACtert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(C#Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C26H31N3O5/c1-26(2,3)34-23(31)16-28-12-10-17(11-13-28)4-5-18-6-7-20-19(14-18)15-29(25(20)33)21-8-9-22(30)27-24(21)32/h6-7,14,17,21H,8-13,15-16H2,1-3H3,(H,27,30,32)
InChIKeyXQQBSWYNCVUHOS-UHFFFAOYSA-N
MW465.55 g/mol
LogP1.85
Rot. Bonds3

About tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate

tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate (PubChem CID 171508905) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate
PubChem CID171508905
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Nametert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(C#Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C26H31N3O5/c1-26(2,3)34-23(31)16-28-12-10-17(11-13-28)4-5-18-6-7-20-19(14-18)15-29(25(20)33)21-8-9-22(30)27-24(21)32/h6-7,14,17,21H,8-13,15-16H2,1-3H3,(H,27,30,32)
InChIKeyXQQBSWYNCVUHOS-UHFFFAOYSA-N
XLogP1.85
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetate
CID 155677835
tert-butyl 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetate
CID 178169099
tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate
CID 155677762
3-[6-[2-(2-tert-butyl-1-piperidin-4-ylpiperidin-4-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175971441
tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate
CID 164851267
3-[6-(3-bromoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134489375
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate
CID 171772382
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]but-3-ynyl]carbamate
CID 159443889
3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 171508952
tert-butyl (2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 134579791
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]carbamate
CID 134580304
3-[6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165369374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate (CID 171508905) is tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC(C#Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate?
The InChIKey is XQQBSWYNCVUHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-26(2,3)34-23(31)16-28-12-10-17(11-13-28)4-5-18-6-7-20-19(14-18)15-29(25(20)33)21-8-9-22(30)27-24(21)32/h6-7,14,17,21H,8-13,15-16H2,1-3H3,(H,27,30,32).
What are the key properties of tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate?
tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate has a molecular weight of 465.55 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate is sourced from PubChem (CID 171508905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).