N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-N'-(3-ethynylphenyl)oxamide

C26H22N4O6 — CID 166427269

IUPACN-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-N'-(3-ethynylphenyl)oxamide
SMILESC#Cc1cccc(NC(=O)C(=O)NCCCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C26H22N4O6/c1-2-15-5-3-7-17(13-15)28-24(34)23(33)27-12-4-6-16-8-9-18-19(14-16)26(36)30(25(18)35)20-10-11-21(31)29-22(20)32/h1,3,5,7-9,13-14,20H,4,6,10-12H2,(H,27,33)(H,28,34)(H,29,31,32)
InChIKeyNYTPHRWAWYBCBK-UHFFFAOYSA-N
MW486.48 g/mol
LogP0.76
Rot. Bonds6

About N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-N'-(3-ethynylphenyl)oxamide

N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-N'-(3-ethynylphenyl)oxamide (PubChem CID 166427269) has the molecular formula C26H22N4O6 and a molecular weight of 486.48 g/mol. Its IUPAC name is N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-N'-(3-ethynylphenyl)oxamide.

Molecular Properties

Compound NameN-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-N'-(3-ethynylphenyl)oxamide
PubChem CID166427269
Molecular FormulaC26H22N4O6
Molecular Weight486.48 g/mol
Exact Mass486.15
IUPAC NameN-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-N'-(3-ethynylphenyl)oxamide
SMILESC#Cc1cccc(NC(=O)C(=O)NCCCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C26H22N4O6/c1-2-15-5-3-7-17(13-15)28-24(34)23(33)27-12-4-6-16-8-9-18-19(14-16)26(36)30(25(18)35)20-10-11-21(31)29-22(20)32/h1,3,5,7-9,13-14,20H,4,6,10-12H2,(H,27,33)(H,28,34)(H,29,31,32)
InChIKeyNYTPHRWAWYBCBK-UHFFFAOYSA-N
XLogP0.76
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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]-2,2-dimethylbut-3-ynamide
CID 166425439
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
N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-3-pyrrol-1-ylbenzamide
CID 166425463
N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-4-methylpiperazine-1-carboxamide
CID 167810312
(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
5-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163540718
3-amino-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-1-methylpyrazole-4-carboxamide
CID 166425489
3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]propanoic acid
CID 146485046
5-[[3-(2-aminoethyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737331
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
1-(4-chlorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]thiourea
CID 24788631

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-N'-(3-ethynylphenyl)oxamide?
The IUPAC name of N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-N'-(3-ethynylphenyl)oxamide (CID 166427269) is N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-N'-(3-ethynylphenyl)oxamide.
What is the SMILES notation for N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-N'-(3-ethynylphenyl)oxamide?
The canonical SMILES for N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-N'-(3-ethynylphenyl)oxamide is C#Cc1cccc(NC(=O)C(=O)NCCCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-N'-(3-ethynylphenyl)oxamide?
The InChIKey is NYTPHRWAWYBCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O6/c1-2-15-5-3-7-17(13-15)28-24(34)23(33)27-12-4-6-16-8-9-18-19(14-16)26(36)30(25(18)35)20-10-11-21(31)29-22(20)32/h1,3,5,7-9,13-14,20H,4,6,10-12H2,(H,27,33)(H,28,34)(H,29,31,32).
What are the key properties of N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-N'-(3-ethynylphenyl)oxamide?
N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-N'-(3-ethynylphenyl)oxamide has a molecular weight of 486.48 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]-N'-(3-ethynylphenyl)oxamide is sourced from PubChem (CID 166427269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).