5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H24N4O4 — CID 167726409

IUPAC5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNC45CCCNCC4C5)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H24N4O4/c26-17-5-4-16(18(27)24-17)25-19(28)14-3-2-12(8-15(14)20(25)29)10-23-21-6-1-7-22-11-13(21)9-21/h2-3,8,13,16,22-23H,1,4-7,9-11H2,(H,24,26,27)
InChIKeyBNAIFOJICASANA-UHFFFAOYSA-N
MW396.45 g/mol
LogP0.32
Rot. Bonds4

About 5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167726409) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167726409
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNC45CCCNCC4C5)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H24N4O4/c26-17-5-4-16(18(27)24-17)25-19(28)14-3-2-12(8-15(14)20(25)29)10-23-21-6-1-7-22-11-13(21)9-21/h2-3,8,13,16,22-23H,1,4-7,9-11H2,(H,24,26,27)
InChIKeyBNAIFOJICASANA-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-azabicyclo[4.1.0]heptan-6-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731252
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
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)-pyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167717864
5-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739570
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-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726616
5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737408
5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720755
3-[3-oxo-5-[[(1-piperidin-3-ylcyclopropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737410
5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728222
2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione
CID 167726514

Frequently Asked Questions

What is the IUPAC name of 5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167726409) is 5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CNC45CCCNCC4C5)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is BNAIFOJICASANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-17-5-4-16(18(27)24-17)25-19(28)14-3-2-12(8-15(14)20(25)29)10-23-21-6-1-7-22-11-13(21)9-21/h2-3,8,13,16,22-23H,1,4-7,9-11H2,(H,24,26,27).
What are the key properties of 5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[(3-azabicyclo[5.1.0]octan-7-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-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167726409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).