tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate

C25H32N4O6 — CID 167470457

IUPACtert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C25H32N4O6/c1-25(2,3)35-24(34)28-13-11-27(12-14-28)21(31)10-7-16-5-4-6-17-18(16)15-29(23(17)33)19-8-9-20(30)26-22(19)32/h4-6,19H,7-15H2,1-3H3,(H,26,30,32)
InChIKeyKHIPVQLWHCYXAM-UHFFFAOYSA-N
MW484.55 g/mol
LogP1.46
Rot. Bonds4

About tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate

tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 167470457) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate
PubChem CID167470457
Molecular FormulaC25H32N4O6
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Nametert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C25H32N4O6/c1-25(2,3)35-24(34)28-13-11-27(12-14-28)21(31)10-7-16-5-4-6-17-18(16)15-29(23(17)33)19-8-9-20(30)26-22(19)32/h4-6,19H,7-15H2,1-3H3,(H,26,30,32)
InChIKeyKHIPVQLWHCYXAM-UHFFFAOYSA-N
XLogP1.46
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-7-(2-oxo-2-piperidin-1-ylethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809534
tert-butyl 3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoate;3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propanoic acid
CID 165101300
tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate
CID 67336647
3-[7-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166658367
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808
tert-butyl N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 156736004
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-[7-[3-(2-methoxyethoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 147558760
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
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclohexyl]-N-methylcarbamate
CID 175995361

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate (CID 167470457) is tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is KHIPVQLWHCYXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-25(2,3)35-24(34)28-13-11-27(12-14-28)21(31)10-7-16-5-4-6-17-18(16)15-29(23(17)33)19-8-9-20(30)26-22(19)32/h4-6,19H,7-15H2,1-3H3,(H,26,30,32).
What are the key properties of tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 167470457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).