3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O4 — CID 167725293

IUPAC3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNCC4CNCC5(CCC5)O4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-18-6-5-17(20(28)25-18)26-12-15-4-1-3-14(19(15)21(26)29)9-23-10-16-11-24-13-22(30-16)7-2-8-22/h1,3-4,16-17,23-24H,2,5-13H2,(H,25,27,28)
InChIKeyPTSNZTFTCCNVPO-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.45
Rot. Bonds5

About 3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167725293) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167725293
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNCC4CNCC5(CCC5)O4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-18-6-5-17(20(28)25-18)26-12-15-4-1-3-14(19(15)21(26)29)9-23-10-16-11-24-13-22(30-16)7-2-8-22/h1,3-4,16-17,23-24H,2,5-13H2,(H,25,27,28)
InChIKeyPTSNZTFTCCNVPO-UHFFFAOYSA-N
XLogP0.45
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729057
3-[4-[(3-azabicyclo[3.2.1]octan-8-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723290
3-[4-[(3-azabicyclo[3.2.1]octan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726213
3-[4-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722494
3-[4-[[[(3aR,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733707
3-[4-[[(3-aminooxolan-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733746
3-[4-[[(3-ethylazetidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720864
3-[4-[[(3-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715012
3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732299
3-[4-[(azepan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716560
3-[4-[(2-azabicyclo[2.2.1]heptan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717821
3-[4-[[[3-(methoxymethyl)azetidin-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733317

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167725293) is 3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CNCC4CNCC5(CCC5)O4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PTSNZTFTCCNVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-18-6-5-17(20(28)25-18)26-12-15-4-1-3-14(19(15)21(26)29)9-23-10-16-11-24-13-22(30-16)7-2-8-22/h1,3-4,16-17,23-24H,2,5-13H2,(H,25,27,28).
What are the key properties of 3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 412.49 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167725293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).