2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

C21H23N3O6 — CID 8671606

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESO=C(CCCN1C(=O)NC2(CCCC2)C1=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H23N3O6/c25-16(8-5-11-24-19(28)21(22-20(24)29)9-3-4-10-21)30-13-12-23-17(26)14-6-1-2-7-15(14)18(23)27/h1-2,6-7H,3-5,8-13H2,(H,22,29)
InChIKeyGDBFDOXMHUUKKJ-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.47
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (PubChem CID 8671606) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
PubChem CID8671606
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESO=C(CCCN1C(=O)NC2(CCCC2)C1=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H23N3O6/c25-16(8-5-11-24-19(28)21(22-20(24)29)9-3-4-10-21)30-13-12-23-17(26)14-6-1-2-7-15(14)18(23)27/h1-2,6-7H,3-5,8-13H2,(H,22,29)
InChIKeyGDBFDOXMHUUKKJ-UHFFFAOYSA-N
XLogP1.47
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenoxy)ethyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9362967
4-(1,3-dioxoisoindol-2-yl)butyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 41072018
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671657
(3,4-dichlorophenyl)methyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671608
(2-oxo-2-piperidin-1-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 55317694
[2-(2-cyanoanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671638
hydrazinyl 3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
CID 66337140
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
[4-(2-cyanophenyl)phenyl]methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 31146910
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671671
3-(4-oxopentyl)-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 62019381
bis[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]-oxophosphanium
CID 67892806

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (CID 8671606) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is O=C(CCCN1C(=O)NC2(CCCC2)C1=O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The InChIKey is GDBFDOXMHUUKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c25-16(8-5-11-24-19(28)21(22-20(24)29)9-3-4-10-21)30-13-12-23-17(26)14-6-1-2-7-15(14)18(23)27/h1-2,6-7H,3-5,8-13H2,(H,22,29).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate has a molecular weight of 413.43 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is sourced from PubChem (CID 8671606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).