5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H24N4O4 — CID 167737408

IUPAC5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNC4CC45CCNCC5)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H24N4O4/c26-17-4-3-15(18(27)24-17)25-19(28)13-2-1-12(9-14(13)20(25)29)11-23-16-10-21(16)5-7-22-8-6-21/h1-2,9,15-16,22-23H,3-8,10-11H2,(H,24,26,27)
InChIKeySTHGQUDDMMKFAL-UHFFFAOYSA-N
MW396.45 g/mol
LogP0.32
Rot. Bonds4

About 5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167737408) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167737408
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNC4CC45CCNCC5)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H24N4O4/c26-17-4-3-15(18(27)24-17)25-19(28)13-2-1-12(9-14(13)20(25)29)11-23-16-10-21(16)5-7-22-8-6-21/h1-2,9,15-16,22-23H,3-8,10-11H2,(H,24,26,27)
InChIKeySTHGQUDDMMKFAL-UHFFFAOYSA-N
XLogP0.32
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.32
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

5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726222
5-[(6-azaspiro[3.4]octan-8-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167732932
2-(2,6-dioxopiperidin-3-yl)-5-[[[(3R)-pyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167717864
5-[[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716886
5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729966
5-[(7-azaspiro[3.5]nonan-2-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167722203
2-(2,6-dioxopiperidin-3-yl)-5-[(piperidin-3-ylamino)methyl]isoindole-1,3-dione
CID 167728092
2-(2,6-dioxopiperidin-3-yl)-5-[[[(3R,4R)-4-methylpyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167738444
2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione
CID 167741307
5-[(3-azabicyclo[4.1.0]heptan-6-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731252
2-(2,6-dioxopiperidin-3-yl)-5-[[[(4R,5R)-5-phenylazepan-4-yl]amino]methyl]isoindole-1,3-dione
CID 167730215
2-(2,6-dioxopiperidin-3-yl)-5-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]isoindole-1,3-dione
CID 167715625

Frequently Asked Questions

What is the IUPAC name of 5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167737408) is 5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CNC4CC45CCNCC5)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is STHGQUDDMMKFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-17-4-3-15(18(27)24-17)25-19(28)13-2-1-12(9-14(13)20(25)29)11-23-16-10-21(16)5-7-22-8-6-21/h1-2,9,15-16,22-23H,3-8,10-11H2,(H,24,26,27).
What are the key properties of 5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 396.45 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167737408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).