2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione

C22H26N4O4 — CID 167726514

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNC4CC(C5CCNC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O4/c27-19-4-3-18(20(28)25-19)26-21(29)16-2-1-12(7-17(16)22(26)30)10-24-15-8-14(9-15)13-5-6-23-11-13/h1-2,7,13-15,18,23-24H,3-6,8-11H2,(H,25,27,28)
InChIKeyIXWFMWAEDWKQRD-UHFFFAOYSA-N
MW410.47 g/mol
LogP0.57
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione (PubChem CID 167726514) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione
PubChem CID167726514
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNC4CC(C5CCNC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O4/c27-19-4-3-18(20(28)25-19)26-21(29)16-2-1-12(7-17(16)22(26)30)10-24-15-8-14(9-15)13-5-6-23-11-13/h1-2,7,13-15,18,23-24H,3-6,8-11H2,(H,25,27,28)
InChIKeyIXWFMWAEDWKQRD-UHFFFAOYSA-N
XLogP0.57
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.57
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

2-(2,6-dioxopiperidin-3-yl)-5-[[[(3R)-pyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167717864
2-(2,6-dioxopiperidin-3-yl)-5-[(piperidin-3-ylamino)methyl]isoindole-1,3-dione
CID 167728092
5-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728719
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731647
5-[[(2-cyclopropylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729615
2-(2,6-dioxopiperidin-3-yl)-5-[[(3-phenylpiperidin-4-yl)amino]methyl]isoindole-1,3-dione
CID 167738310
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-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726222
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
2-(2,6-dioxopiperidin-3-yl)-5-[[[(4R,5R)-5-phenylazepan-4-yl]amino]methyl]isoindole-1,3-dione
CID 167730215
5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737408

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione (CID 167726514) is 2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CNC4CC(C5CCNC5)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione?
The InChIKey is IXWFMWAEDWKQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c27-19-4-3-18(20(28)25-19)26-21(29)16-2-1-12(7-17(16)22(26)30)10-24-15-8-14(9-15)13-5-6-23-11-13/h1-2,7,13-15,18,23-24H,3-6,8-11H2,(H,25,27,28).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione has a molecular weight of 410.47 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167726514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).