N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,2-dimethylbut-3-ynamide

C22H23N3O5 — CID 166425439

IUPACN-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,2-dimethylbut-3-ynamide
SMILESC#CC(C)(C)C(=O)NCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H23N3O5/c1-4-22(2,3)21(30)23-11-5-6-13-7-8-14-15(12-13)20(29)25(19(14)28)16-9-10-17(26)24-18(16)27/h1,7-8,12,16H,5-6,9-11H2,2-3H3,(H,23,30)(H,24,26,27)
InChIKeyMUQAEMIPJXMZKT-UHFFFAOYSA-N
MW409.44 g/mol
LogP0.80
Rot. Bonds6

About N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,2-dimethylbut-3-ynamide

N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,2-dimethylbut-3-ynamide (PubChem CID 166425439) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,2-dimethylbut-3-ynamide.

Molecular Properties

Compound NameN-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,2-dimethylbut-3-ynamide
PubChem CID166425439
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC NameN-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,2-dimethylbut-3-ynamide
SMILESC#CC(C)(C)C(=O)NCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H23N3O5/c1-4-22(2,3)21(30)23-11-5-6-13-7-8-14-15(12-13)20(29)25(19(14)28)16-9-10-17(26)24-18(16)27/h1,7-8,12,16H,5-6,9-11H2,2-3H3,(H,23,30)(H,24,26,27)
InChIKeyMUQAEMIPJXMZKT-UHFFFAOYSA-N
XLogP0.80
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 50.80
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-4-methylpiperazine-1-carboxamide
CID 167810312
N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-N'-(3-ethynylphenyl)oxamide
CID 166427269
(2R,6S)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,6-dimethylmorpholine-4-carboxamide
CID 166425521
5-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 157474778
3-amino-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-1-methylpyrazole-4-carboxamide
CID 166425489
N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-3-pyrrol-1-ylbenzamide
CID 166425463
5-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163540718
N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-N'-(4-propan-2-yl-1,2-oxazol-3-yl)oxamide
CID 167961125
3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]propanoic acid
CID 146485046
4-tert-butyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]benzamide
CID 24788307
1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-3-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)urea
CID 166425552
2-tert-butyl-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]benzamide
CID 142761599

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,2-dimethylbut-3-ynamide?
The IUPAC name of N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,2-dimethylbut-3-ynamide (CID 166425439) is N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,2-dimethylbut-3-ynamide.
What is the SMILES notation for N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,2-dimethylbut-3-ynamide?
The canonical SMILES for N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,2-dimethylbut-3-ynamide is C#CC(C)(C)C(=O)NCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,2-dimethylbut-3-ynamide?
The InChIKey is MUQAEMIPJXMZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-4-22(2,3)21(30)23-11-5-6-13-7-8-14-15(12-13)20(29)25(19(14)28)16-9-10-17(26)24-18(16)27/h1,7-8,12,16H,5-6,9-11H2,2-3H3,(H,23,30)(H,24,26,27).
What are the key properties of N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,2-dimethylbut-3-ynamide?
N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,2-dimethylbut-3-ynamide has a molecular weight of 409.44 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,2-dimethylbut-3-ynamide is sourced from PubChem (CID 166425439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).