3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O3 — CID 167727143

IUPAC3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CCCC5(CCNC5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-18-6-5-17(20(28)24-18)26-12-16-4-1-3-15(19(16)21(26)29)11-25-10-2-7-22(14-25)8-9-23-13-22/h1,3-4,17,23H,2,5-14H2,(H,24,27,28)
InChIKeyBXBALPXIYNSLNV-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.02
Rot. Bonds3

About 3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167727143) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167727143
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CCCC5(CCNC5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-18-6-5-17(20(28)24-18)26-12-16-4-1-3-15(19(16)21(26)29)11-25-10-2-7-22(14-25)8-9-23-13-22/h1,3-4,17,23H,2,5-14H2,(H,24,27,28)
InChIKeyBXBALPXIYNSLNV-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
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-[4-(2,7-diazaspiro[4.6]undecan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724178
3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738881
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[3.5]nonan-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740662
3-[7-(2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718320
3-[4-(1,9-diazaspiro[4.5]decan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723686
3-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728566
3-[4-(1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722344
3-[4-[[3-(hydroxymethyl)-3-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724508
3-[4-[(3-aminoazocan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716363
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-(2,5-diazaspiro[3.6]decan-5-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725921

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167727143) is 3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CN4CCCC5(CCNC5)C4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BXBALPXIYNSLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-18-6-5-17(20(28)24-18)26-12-16-4-1-3-15(19(16)21(26)29)11-25-10-2-7-22(14-25)8-9-23-13-22/h1,3-4,17,23H,2,5-14H2,(H,24,27,28).
What are the key properties of 3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167727143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).