5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H24N4O4 — CID 167727893

IUPAC5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNCC45CCC(CN4)C5)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H24N4O4/c26-17-4-3-16(18(27)24-17)25-19(28)14-2-1-12(7-15(14)20(25)29)9-22-11-21-6-5-13(8-21)10-23-21/h1-2,7,13,16,22-23H,3-6,8-11H2,(H,24,26,27)
InChIKeyWFZJIORNHDQAAO-UHFFFAOYSA-N
MW396.45 g/mol
LogP0.32
Rot. Bonds5

About 5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167727893) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167727893
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNCC45CCC(CN4)C5)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H24N4O4/c26-17-4-3-16(18(27)24-17)25-19(28)14-2-1-12(7-15(14)20(25)29)9-22-11-21-6-5-13(8-21)10-23-21/h1-2,7,13,16,22-23H,3-6,8-11H2,(H,24,26,27)
InChIKeyWFZJIORNHDQAAO-UHFFFAOYSA-N
XLogP0.32
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
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-[(2-azabicyclo[2.2.1]heptan-4-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724756
5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726616
3-[5-[(2-azabicyclo[2.2.2]octan-1-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729457
5-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739570
5-[[(3-aminooxetan-3-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731483
2-(2,6-dioxopiperidin-3-yl)-5-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]isoindole-1,3-dione
CID 167714644
5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738128
5-[(7-azaspiro[3.5]nonan-2-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167722203
5-[[[(1R,2R)-2-aminocyclobutyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738259
5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741759
5-[[[2,2-difluoro-3-(methylamino)propyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167718087
5-[[[2-(aminomethyl)-3-hydroxypropyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731493

Frequently Asked Questions

What is the IUPAC name of 5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167727893) is 5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CNCC45CCC(CN4)C5)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is WFZJIORNHDQAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-17-4-3-16(18(27)24-17)25-19(28)14-2-1-12(7-15(14)20(25)29)9-22-11-21-6-5-13(8-21)10-23-21/h1-2,7,13,16,22-23H,3-6,8-11H2,(H,24,26,27).
What are the key properties of 5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 396.45 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167727893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).