3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O4 — CID 167742758

IUPAC3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNCC4CCC5(CNC5)CO4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-19-4-3-18(20(28)25-19)26-10-15-2-1-14(7-17(15)21(26)29)8-23-9-16-5-6-22(13-30-16)11-24-12-22/h1-2,7,16,18,23-24H,3-6,8-13H2,(H,25,27,28)
InChIKeyKFJPSPBFPJOJOD-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.31
Rot. Bonds5

About 3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167742758) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167742758
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNCC4CCC5(CNC5)CO4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-19-4-3-18(20(28)25-19)26-10-15-2-1-14(7-17(15)21(26)29)8-23-9-16-5-6-22(13-30-16)11-24-12-22/h1-2,7,16,18,23-24H,3-6,8-13H2,(H,25,27,28)
InChIKeyKFJPSPBFPJOJOD-UHFFFAOYSA-N
XLogP0.31
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 ≤ 50.31
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-[5-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730885
3-[5-[[[(1R,4S)-4-aminocyclopent-2-en-1-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741464
3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715322
3-[5-[(azepan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715327
3-[5-[(3-azabicyclo[3.2.1]octan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735494
3-[5-[[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722996
3-[6-[[[(2S)-morpholin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715800
3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722415
3-[5-[[(1-aminocycloheptyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725922
3-[5-[[(1-aminocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725102
3-[5-(2,6-diazaspiro[3.5]nonan-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734001
3-[5-[(2-azabicyclo[2.2.2]octan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729457

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167742758) is 3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CNCC4CCC5(CNC5)CO4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KFJPSPBFPJOJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-19-4-3-18(20(28)25-19)26-10-15-2-1-14(7-17(15)21(26)29)8-23-9-16-5-6-22(13-30-16)11-24-12-22/h1-2,7,16,18,23-24H,3-6,8-13H2,(H,25,27,28).
What are the key properties of 3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 412.49 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167742758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).