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

C22H28N4O4 — CID 167740671

IUPAC3-[7-[(7-oxa-2-azaspiro[3.5]nonan-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CNCC4NCC45CCOCC5)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-19-5-4-17(20(28)25-19)26-12-16-14(2-1-3-15(16)21(26)29)10-23-11-18-22(13-24-18)6-8-30-9-7-22/h1-3,17-18,23-24H,4-13H2,(H,25,27,28)
InChIKeyVSVVAJCEYXEMHQ-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.31
Rot. Bonds5

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

3-[7-[(7-oxa-2-azaspiro[3.5]nonan-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167740671) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[7-[(7-oxa-2-azaspiro[3.5]nonan-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[(7-oxa-2-azaspiro[3.5]nonan-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167740671
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-[7-[(7-oxa-2-azaspiro[3.5]nonan-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CNCC4NCC45CCOCC5)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-19-5-4-17(20(28)25-19)26-12-16-14(2-1-3-15(16)21(26)29)10-23-11-18-22(13-24-18)6-8-30-9-7-22/h1-3,17-18,23-24H,4-13H2,(H,25,27,28)
InChIKeyVSVVAJCEYXEMHQ-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-[7-[(2-oxa-8-azaspiro[4.5]decan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715873
3-[7-[(8-oxa-2-azaspiro[4.5]decan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734496
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[(2-azabicyclo[3.1.0]hexan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729902
3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717160
3-[7-[[(3,3-difluoropiperidin-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725478
3-[7-[[(4,4-difluoropyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730335
3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740199
3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732876
3-[7-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714315
3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714424
3-[7-[[[(2S)-2-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742117

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(7-oxa-2-azaspiro[3.5]nonan-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[(7-oxa-2-azaspiro[3.5]nonan-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167740671) is 3-[7-[(7-oxa-2-azaspiro[3.5]nonan-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[(7-oxa-2-azaspiro[3.5]nonan-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[(7-oxa-2-azaspiro[3.5]nonan-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CNCC4NCC45CCOCC5)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[(7-oxa-2-azaspiro[3.5]nonan-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VSVVAJCEYXEMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-19-5-4-17(20(28)25-19)26-12-16-14(2-1-3-15(16)21(26)29)10-23-11-18-22(13-24-18)6-8-30-9-7-22/h1-3,17-18,23-24H,4-13H2,(H,25,27,28).
What are the key properties of 3-[7-[(7-oxa-2-azaspiro[3.5]nonan-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[(7-oxa-2-azaspiro[3.5]nonan-3-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-[7-[(7-oxa-2-azaspiro[3.5]nonan-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167740671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).