3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O3 — CID 167721666

IUPAC3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CCC5(CCCCN5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-18-7-6-17(20(28)24-18)26-13-16-5-3-4-15(19(16)21(26)29)12-25-11-9-22(14-25)8-1-2-10-23-22/h3-5,17,23H,1-2,6-14H2,(H,24,27,28)
InChIKeyUHSZTYJDXZZUCA-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.17
Rot. Bonds3

About 3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167721666) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167721666
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CCC5(CCCCN5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-18-7-6-17(20(28)24-18)26-13-16-5-3-4-15(19(16)21(26)29)12-25-11-9-22(14-25)8-1-2-10-23-22/h3-5,17,23H,1-2,6-14H2,(H,24,27,28)
InChIKeyUHSZTYJDXZZUCA-UHFFFAOYSA-N
XLogP1.17
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738897
3-[4-(2,7-diazaspiro[4.6]undecan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724178
3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727143
3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738881
3-[4-[[3-(hydroxymethyl)-3-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724508
4-(1,8-diazaspiro[5.5]undecan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724381
3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739885
3-[4-[[(3aR,7aS)-7a-amino-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720588
3-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728566
3-[3-oxo-4-[(4-piperidin-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724005
3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716296
3-[4-(1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722344

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167721666) is 3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CN4CCC5(CCCCN5)C4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UHSZTYJDXZZUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-18-7-6-17(20(28)24-18)26-13-16-5-3-4-15(19(16)21(26)29)12-25-11-9-22(14-25)8-1-2-10-23-22/h3-5,17,23H,1-2,6-14H2,(H,24,27,28).
What are the key properties of 3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167721666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).