2-(2,6-dioxopiperidin-3-yl)-4-[(1-oxa-9-azaspiro[4.5]decan-3-ylamino)methyl]isoindole-1,3-dione

C22H26N4O5 — CID 167720681

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[(1-oxa-9-azaspiro[4.5]decan-3-ylamino)methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNC4COC5(CCCNC5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O5/c27-17-6-5-16(19(28)25-17)26-20(29)15-4-1-3-13(18(15)21(26)30)10-24-14-9-22(31-11-14)7-2-8-23-12-22/h1,3-4,14,16,23-24H,2,5-12H2,(H,25,27,28)
InChIKeyUPKROENSUKRWLM-UHFFFAOYSA-N
MW426.47 g/mol
LogP0.09
Rot. Bonds4

About 2-(2,6-dioxopiperidin-3-yl)-4-[(1-oxa-9-azaspiro[4.5]decan-3-ylamino)methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[(1-oxa-9-azaspiro[4.5]decan-3-ylamino)methyl]isoindole-1,3-dione (PubChem CID 167720681) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[(1-oxa-9-azaspiro[4.5]decan-3-ylamino)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[(1-oxa-9-azaspiro[4.5]decan-3-ylamino)methyl]isoindole-1,3-dione
PubChem CID167720681
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[(1-oxa-9-azaspiro[4.5]decan-3-ylamino)methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNC4COC5(CCCNC5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O5/c27-17-6-5-16(19(28)25-17)26-20(29)15-4-1-3-13(18(15)21(26)30)10-24-14-9-22(31-11-14)7-2-8-23-12-22/h1,3-4,14,16,23-24H,2,5-12H2,(H,25,27,28)
InChIKeyUPKROENSUKRWLM-UHFFFAOYSA-N
XLogP0.09
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(azocan-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735849
4-[(5-azaspiro[2.5]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728988
4-[[(2,2-dimethylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733732
4-[(5-azaspiro[3.4]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728604
4-[(2-azaspiro[4.5]decan-6-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736475
2-(2,6-dioxopiperidin-3-yl)-4-[[[3-(methoxymethyl)piperidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167735671
4-[[(2-aminospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167715111
2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione
CID 167725912
4-[[(3,3-dimethyl-1,4-oxazepan-6-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737336
4-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728208
4-[[[3-(aminomethyl)-3-fluorocyclobutyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731967
4-[[[(1R,3R)-3-aminocyclohexyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733853

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[(1-oxa-9-azaspiro[4.5]decan-3-ylamino)methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[(1-oxa-9-azaspiro[4.5]decan-3-ylamino)methyl]isoindole-1,3-dione (CID 167720681) is 2-(2,6-dioxopiperidin-3-yl)-4-[(1-oxa-9-azaspiro[4.5]decan-3-ylamino)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[(1-oxa-9-azaspiro[4.5]decan-3-ylamino)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[(1-oxa-9-azaspiro[4.5]decan-3-ylamino)methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CNC4COC5(CCCNC5)C4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[(1-oxa-9-azaspiro[4.5]decan-3-ylamino)methyl]isoindole-1,3-dione?
The InChIKey is UPKROENSUKRWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c27-17-6-5-16(19(28)25-17)26-20(29)15-4-1-3-13(18(15)21(26)30)10-24-14-9-22(31-11-14)7-2-8-23-12-22/h1,3-4,14,16,23-24H,2,5-12H2,(H,25,27,28).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[(1-oxa-9-azaspiro[4.5]decan-3-ylamino)methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[(1-oxa-9-azaspiro[4.5]decan-3-ylamino)methyl]isoindole-1,3-dione has a molecular weight of 426.47 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[(1-oxa-9-azaspiro[4.5]decan-3-ylamino)methyl]isoindole-1,3-dione is sourced from PubChem (CID 167720681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).