tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane

C25H34N4O5 — CID 178005677

IUPACtert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC2(C1)CN(c1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3)C2
InChIInChI=1S/C23H28N4O5.C2H6/c1-22(2,3)32-21(31)26-12-23(13-26)10-25(11-23)15-5-4-14-9-27(20(30)16(14)8-15)17-6-7-18(28)24-19(17)29;1-2/h4-5,8,17H,6-7,9-13H2,1-3H3,(H,24,28,29);1-2H3
InChIKeyPZOZTKGNBDBUSZ-UHFFFAOYSA-N
MW470.57 g/mol
LogP2.53
Rot. Bonds2

About tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane

tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane (PubChem CID 178005677) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
PubChem CID178005677
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Nametert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC2(C1)CN(c1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3)C2
InChIInChI=1S/C23H28N4O5.C2H6/c1-22(2,3)32-21(31)26-12-23(13-26)10-25(11-23)15-5-4-14-9-27(20(30)16(14)8-15)17-6-7-18(28)24-19(17)29;1-2/h4-5,8,17H,6-7,9-13H2,1-3H3,(H,24,28,29);1-2H3
InChIKeyPZOZTKGNBDBUSZ-UHFFFAOYSA-N
XLogP2.53
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 140899209
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidine-1-carboxylate
CID 171098309
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 158727353
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 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate
CID 171657380
tert-butyl 6-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979336
tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]benzoic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride
CID 158750044
3-[5-(3-tert-butylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162504339
tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate
CID 171508845
tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 171393671
ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247
3-[5-[3,3-difluoro-4-(hydroxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170384962

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane?
The IUPAC name of tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane (CID 178005677) is tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane.
What is the SMILES notation for tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane?
The canonical SMILES for tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC2(C1)CN(c1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3)C2.
What is the InChIKey of tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane?
The InChIKey is PZOZTKGNBDBUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5.C2H6/c1-22(2,3)32-21(31)26-12-23(13-26)10-25(11-23)15-5-4-14-9-27(20(30)16(14)8-15)17-6-7-18(28)24-19(17)29;1-2/h4-5,8,17H,6-7,9-13H2,1-3H3,(H,24,28,29);1-2H3.
What are the key properties of tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane?
tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane has a molecular weight of 470.57 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane is sourced from PubChem (CID 178005677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).