3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O4 — CID 167717311

IUPAC3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNC4COC5(CCNCC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-19-4-3-18(20(28)25-19)26-12-15-2-1-14(9-17(15)21(26)29)11-24-16-10-22(30-13-16)5-7-23-8-6-22/h1-2,9,16,18,23-24H,3-8,10-13H2,(H,25,27,28)
InChIKeyIOOWSFLRDZFWBE-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.45
Rot. Bonds4

About 3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167717311) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167717311
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNC4COC5(CCNCC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-19-4-3-18(20(28)25-19)26-12-15-2-1-14(9-17(15)21(26)29)11-24-16-10-22(30-13-16)5-7-23-8-6-22/h1-2,9,16,18,23-24H,3-8,10-13H2,(H,25,27,28)
InChIKeyIOOWSFLRDZFWBE-UHFFFAOYSA-N
XLogP0.45
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
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-[3-oxo-5-[[[(3R)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740508
3-[5-[(1-azaspiro[5.5]undecan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717186
3-[5-[[(4-ethylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741296
3-[5-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730885
3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739168
3-[5-[[[3-(2-aminoethyl)cyclobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728972
3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735807
3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715322
3-[3-oxo-5-(spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715193
3-[5-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733385
3-[5-[(5-azaspiro[3.5]nonan-9-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737887
3-[3-oxo-5-[[[(2S,4R)-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719026

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167717311) is 3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CNC4COC5(CCNCC5)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is IOOWSFLRDZFWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-19-4-3-18(20(28)25-19)26-12-15-2-1-14(9-17(15)21(26)29)11-24-16-10-22(30-13-16)5-7-23-8-6-22/h1-2,9,16,18,23-24H,3-8,10-13H2,(H,25,27,28).
What are the key properties of 3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 412.49 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167717311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).