4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H24N4O5 — CID 167726770

IUPAC4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN(C4CNC4)C4CCOC4)c3C2=O)C(=O)N1
InChIInChI=1S/C21H24N4O5/c26-17-5-4-16(19(27)23-17)25-20(28)15-3-1-2-12(18(15)21(25)29)10-24(14-8-22-9-14)13-6-7-30-11-13/h1-3,13-14,16,22H,4-11H2,(H,23,26,27)
InChIKeyZRNQYOWNWTVRQW-UHFFFAOYSA-N
MW412.45 g/mol
LogP-0.35
Rot. Bonds5

About 4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167726770) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167726770
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN(C4CNC4)C4CCOC4)c3C2=O)C(=O)N1
InChIInChI=1S/C21H24N4O5/c26-17-5-4-16(19(27)23-17)25-20(28)15-3-1-2-12(18(15)21(25)29)10-24(14-8-22-9-14)13-6-7-30-11-13/h1-3,13-14,16,22H,4-11H2,(H,23,26,27)
InChIKeyZRNQYOWNWTVRQW-UHFFFAOYSA-N
XLogP-0.35
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721855
5-[[azetidin-3-yl(oxetan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167723499
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727552
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-ethyl-1-methylurea
CID 24896343
4-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl-pyrrolidin-3-ylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736864
3-[7-[[azetidin-3-yl(cyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726043
4-(11-aminoundecyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 160780057
4-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154670467
2-(2,6-dioxopiperidin-3-yl)-4-(2-oxa-5,8-diazaspiro[3.5]nonan-5-ylmethyl)isoindole-1,3-dione
CID 167731121
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135
2-(2,6-dioxopiperidin-3-yl)-4-methyliodanuidylisoindole-1,3-dione
CID 156883025

Frequently Asked Questions

What is the IUPAC name of 4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167726770) is 4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CN(C4CNC4)C4CCOC4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is ZRNQYOWNWTVRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c26-17-5-4-16(19(27)23-17)25-20(28)15-3-1-2-12(18(15)21(25)29)10-24(14-8-22-9-14)13-6-7-30-11-13/h1-3,13-14,16,22H,4-11H2,(H,23,26,27).
What are the key properties of 4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 412.45 g/mol, XLogP of -0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167726770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).