5-[[3-(4-aminopiperidine-1-carbonyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C23H27N5O5 — CID 167741215

IUPAC5-[[3-(4-aminopiperidine-1-carbonyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC1CCN(C(=O)C2CN(Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1
InChIInChI=1S/C23H27N5O5/c24-15-5-7-27(8-6-15)21(31)14-11-26(12-14)10-13-1-2-16-17(9-13)23(33)28(22(16)32)18-3-4-19(29)25-20(18)30/h1-2,9,14-15,18H,3-8,10-12,24H2,(H,25,29,30)
InChIKeyUMCXTHUEPZOAGL-UHFFFAOYSA-N
MW453.50 g/mol
LogP-0.53
Rot. Bonds4

About 5-[[3-(4-aminopiperidine-1-carbonyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[3-(4-aminopiperidine-1-carbonyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167741215) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 5-[[3-(4-aminopiperidine-1-carbonyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[3-(4-aminopiperidine-1-carbonyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167741215
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name5-[[3-(4-aminopiperidine-1-carbonyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC1CCN(C(=O)C2CN(Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1
InChIInChI=1S/C23H27N5O5/c24-15-5-7-27(8-6-15)21(31)14-11-26(12-14)10-13-1-2-16-17(9-13)23(33)28(22(16)32)18-3-4-19(29)25-20(18)30/h1-2,9,14-15,18H,3-8,10-12,24H2,(H,25,29,30)
InChIKeyUMCXTHUEPZOAGL-UHFFFAOYSA-N
XLogP-0.53
TPSA133.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 5-0.53
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

5-[(3-aminoazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733813
5-[[(3S,5S)-3-amino-5-methylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167740368
3-[5-[[4-(4-aminopiperidine-1-carbonyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722682
5-[(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726003
2-(2,6-dioxopiperidin-3-yl)-5-(imidazolidin-1-ylmethyl)isoindole-1,3-dione
CID 167715877
2-(2,6-dioxopiperidin-3-yl)-5-[[3-(piperazin-1-ylmethyl)azetidin-1-yl]methyl]isoindole-1,3-dione
CID 167730880
2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione
CID 167720853
5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716406
2-(2,6-dioxopiperidin-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 168872542
5-[[(1R,5S,6R)-6-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167718446
5-[(7-amino-4-azaspiro[2.5]octan-4-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729558
5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736404

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-aminopiperidine-1-carbonyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[3-(4-aminopiperidine-1-carbonyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167741215) is 5-[[3-(4-aminopiperidine-1-carbonyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[3-(4-aminopiperidine-1-carbonyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[3-(4-aminopiperidine-1-carbonyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NC1CCN(C(=O)C2CN(Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1.
What is the InChIKey of 5-[[3-(4-aminopiperidine-1-carbonyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is UMCXTHUEPZOAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c24-15-5-7-27(8-6-15)21(31)14-11-26(12-14)10-13-1-2-16-17(9-13)23(33)28(22(16)32)18-3-4-19(29)25-20(18)30/h1-2,9,14-15,18H,3-8,10-12,24H2,(H,25,29,30).
What are the key properties of 5-[[3-(4-aminopiperidine-1-carbonyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[3-(4-aminopiperidine-1-carbonyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 453.50 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-aminopiperidine-1-carbonyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167741215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).