5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C22H26N4O4 — CID 167718447

IUPAC5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN(Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C22H26N4O4/c1-25(15-9-13-3-4-14(10-15)23-13)11-12-2-5-16-17(8-12)22(30)26(21(16)29)18-6-7-19(27)24-20(18)28/h2,5,8,13-15,18,23H,3-4,6-7,9-11H2,1H3,(H,24,27,28)/t13-,14+,15?,18?
InChIKeyDAGXMUWOGCKBMR-FLOBVVSRSA-N
MW410.47 g/mol
LogP0.80
Rot. Bonds4

About 5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167718447) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167718447
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN(Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C22H26N4O4/c1-25(15-9-13-3-4-14(10-15)23-13)11-12-2-5-16-17(8-12)22(30)26(21(16)29)18-6-7-19(27)24-20(18)28/h2,5,8,13-15,18,23H,3-4,6-7,9-11H2,1H3,(H,24,27,28)/t13-,14+,15?,18?
InChIKeyDAGXMUWOGCKBMR-FLOBVVSRSA-N
XLogP0.80
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739552
5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167717770
2-(2,6-dioxopiperidin-3-yl)-5-[[methyl-[3-(methylamino)propyl]amino]methyl]isoindole-1,3-dione
CID 167735217
5-[[2-(azetidin-3-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724564
5-[[5-azaspiro[2.5]octan-8-yl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728945
5-[[[1-(aminomethyl)cyclopropyl]methyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739389
5-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 157474778
5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167723499
2-(2,6-dioxopiperidin-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 168872542
5-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159256748
2-(2,6-dioxopiperidin-3-yl)-5-[[methyl(methylidene)-λ4-sulfanyl]methyl]isoindole-1,3-dione
CID 177161217
2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione
CID 167736911

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167718447) is 5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN(Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of 5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is DAGXMUWOGCKBMR-FLOBVVSRSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-25(15-9-13-3-4-14(10-15)23-13)11-12-2-5-16-17(8-12)22(30)26(21(16)29)18-6-7-19(27)24-20(18)28/h2,5,8,13-15,18,23H,3-4,6-7,9-11H2,1H3,(H,24,27,28)/t13-,14+,15?,18?.
What are the key properties of 5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 410.47 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167718447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).