5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H24N4O4 — CID 167720755

IUPAC5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNC45CCCC(C4)NC5)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H24N4O4/c26-17-6-5-16(18(27)24-17)25-19(28)14-4-3-12(8-15(14)20(25)29)10-23-21-7-1-2-13(9-21)22-11-21/h3-4,8,13,16,22-23H,1-2,5-7,9-11H2,(H,24,26,27)
InChIKeyLHIMBYCGZWEXCQ-UHFFFAOYSA-N
MW396.45 g/mol
LogP0.46
Rot. Bonds4

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

5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167720755) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167720755
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNC45CCCC(C4)NC5)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H24N4O4/c26-17-6-5-16(18(27)24-17)25-19(28)14-4-3-12(8-15(14)20(25)29)10-23-21-7-1-2-13(9-21)22-11-21/h3-4,8,13,16,22-23H,1-2,5-7,9-11H2,(H,24,26,27)
InChIKeyLHIMBYCGZWEXCQ-UHFFFAOYSA-N
XLogP0.46
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 ≤ 50.46
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-[6-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719098
5-[(2-azabicyclo[2.2.1]heptan-4-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724756
5-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739570
5-[[[(1S,5R)-3-azabicyclo[3.1.0]hexan-1-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716953
5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726409
5-[(3-azabicyclo[4.1.0]heptan-6-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731252
5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167714710
5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167719862
5-[[(4,4-difluoro-3-methylpyrrolidin-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738495
5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728222
5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729966
5-[[(4,4-difluoropyrrolidin-2-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731728

Frequently Asked Questions

What is the IUPAC name of 5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167720755) is 5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CNC45CCCC(C4)NC5)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is LHIMBYCGZWEXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-17-6-5-16(18(27)24-17)25-19(28)14-4-3-12(8-15(14)20(25)29)10-23-21-7-1-2-13(9-21)22-11-21/h3-4,8,13,16,22-23H,1-2,5-7,9-11H2,(H,24,26,27).
What are the key properties of 5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 396.45 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167720755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).