3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H26N4O3 — CID 167717012

IUPAC3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CCNCCC45CC5)c3C2=O)C(=O)N1
InChIInChI=1S/C21H26N4O3/c26-17-5-4-16(19(27)23-17)25-13-15-3-1-2-14(18(15)20(25)28)12-24-11-10-22-9-8-21(24)6-7-21/h1-3,16,22H,4-13H2,(H,23,26,27)
InChIKeyTXSZXHVVLVVGKM-UHFFFAOYSA-N
MW382.46 g/mol
LogP0.78
Rot. Bonds3

About 3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167717012) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167717012
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CCNCCC45CC5)c3C2=O)C(=O)N1
InChIInChI=1S/C21H26N4O3/c26-17-5-4-16(19(27)23-17)25-13-15-3-1-2-14(18(15)20(25)28)12-24-11-10-22-9-8-21(24)6-7-21/h1-3,16,22H,4-13H2,(H,23,26,27)
InChIKeyTXSZXHVVLVVGKM-UHFFFAOYSA-N
XLogP0.78
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722344
3-[4-(1,9-diazaspiro[4.5]decan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723686
3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738881
3-[4-(2,5-diazaspiro[3.6]decan-5-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725921
3-[4-(4,8-diazabicyclo[5.1.0]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719888
3-[3-oxo-4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728014
3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714964
3-[4-[[1-(aminomethyl)-2-azabicyclo[3.2.0]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725502
3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739192
3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735565
3-[4-[[(3-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734515
3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742703

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167717012) is 3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CN4CCNCCC45CC5)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is TXSZXHVVLVVGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-17-5-4-16(19(27)23-17)25-13-15-3-1-2-14(18(15)20(25)28)12-24-11-10-22-9-8-21(24)6-7-21/h1-3,16,22H,4-13H2,(H,23,26,27).
What are the key properties of 3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 382.46 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167717012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).