4-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C23H28N4O4 — CID 167724381

IUPAC4-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN4CCCC5(CCCCN5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C23H28N4O4/c28-18-8-7-17(20(29)25-18)27-21(30)16-6-3-5-15(19(16)22(27)31)13-26-12-4-10-23(14-26)9-1-2-11-24-23/h3,5-6,17,24H,1-2,4,7-14H2,(H,25,28,29)
InChIKeyYDMBMXIHYCVZBG-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.20
Rot. Bonds3

About 4-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167724381) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167724381
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name4-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN4CCCC5(CCCCN5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C23H28N4O4/c28-18-8-7-17(20(29)25-18)27-21(30)16-6-3-5-15(19(16)22(27)31)13-26-12-4-10-23(14-26)9-1-2-11-24-23/h3,5-6,17,24H,1-2,4,7-14H2,(H,25,28,29)
InChIKeyYDMBMXIHYCVZBG-UHFFFAOYSA-N
XLogP1.20
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721666
3-[7-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738897
4-[[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720121
4-[(4-aminopiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727971
4-[(3-amino-3-methylazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742001
4-[(4-amino-3,5-dimethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728924
4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741203
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(2-piperidin-4-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167718533
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 167738619
4-[(4-amino-4-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727689
4-[(3-cyclopentylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735165
5-(2,5-diazaspiro[3.5]nonan-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167721268

Frequently Asked Questions

What is the IUPAC name of 4-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167724381) is 4-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CN4CCCC5(CCCCN5)C4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is YDMBMXIHYCVZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c28-18-8-7-17(20(29)25-18)27-21(30)16-6-3-5-15(19(16)22(27)31)13-26-12-4-10-23(14-26)9-1-2-11-24-23/h3,5-6,17,24H,1-2,4,7-14H2,(H,25,28,29).
What are the key properties of 4-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 424.50 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167724381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).