tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate

C22H25N3O5 — CID 177270275

IUPACtert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
SMILESC#CCCNc1cccc2c1CN(C1CCC(=O)N(C(=O)OC(C)(C)C)C1=O)C2=O
InChIInChI=1S/C22H25N3O5/c1-5-6-12-23-16-9-7-8-14-15(16)13-24(19(14)27)17-10-11-18(26)25(20(17)28)21(29)30-22(2,3)4/h1,7-9,17,23H,6,10-13H2,2-4H3
InChIKeyQDQRNQMKLIACOP-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.53
Rot. Bonds4

About tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate

tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate (PubChem CID 177270275) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
PubChem CID177270275
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Nametert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
SMILESC#CCCNc1cccc2c1CN(C1CCC(=O)N(C(=O)OC(C)(C)C)C1=O)C2=O
InChIInChI=1S/C22H25N3O5/c1-5-6-12-23-16-9-7-8-14-15(16)13-24(19(14)27)17-10-11-18(26)25(20(17)28)21(29)30-22(2,3)4/h1,7-9,17,23H,6,10-13H2,2-4H3
InChIKeyQDQRNQMKLIACOP-UHFFFAOYSA-N
XLogP2.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[7-[[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]amino]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 153393770
tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate
CID 147054777
tert-butyl 3-[7-[9-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]-2,8-dioxononyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 167688471
tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate
CID 171827883
tert-butyl 3-[7-[10-[[2-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodec-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 153393847
tert-butyl 2-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166801102
tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441992
tert-butyl 3-[4-[[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]-10-oxodecanoyl]amino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 172751941
tert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate
CID 138466780
tert-butyl 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 172555990
tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate
CID 170702175
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate
CID 170702100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate (CID 177270275) is tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate is C#CCCNc1cccc2c1CN(C1CCC(=O)N(C(=O)OC(C)(C)C)C1=O)C2=O.
What is the InChIKey of tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?
The InChIKey is QDQRNQMKLIACOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-5-6-12-23-16-9-7-8-14-15(16)13-24(19(14)27)17-10-11-18(26)25(20(17)28)21(29)30-22(2,3)4/h1,7-9,17,23H,6,10-13H2,2-4H3.
What are the key properties of tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?
tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate is sourced from PubChem (CID 177270275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).