5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C26H34N6O4 — CID 170739397

IUPAC5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC(N5CCN(CC6CNC6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C26H34N6O4/c33-23-4-3-22(24(34)28-23)32-25(35)20-2-1-19(13-21(20)26(32)36)30-7-5-18(6-8-30)31-11-9-29(10-12-31)16-17-14-27-15-17/h1-2,13,17-18,22,27H,3-12,14-16H2,(H,28,33,34)
InChIKeyJYLGEVXGZBZMRT-UHFFFAOYSA-N
MW494.60 g/mol
LogP-0.11
Rot. Bonds5

About 5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170739397) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is 5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID170739397
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Name5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC(N5CCN(CC6CNC6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C26H34N6O4/c33-23-4-3-22(24(34)28-23)32-25(35)20-2-1-19(13-21(20)26(32)36)30-7-5-18(6-8-30)31-11-9-29(10-12-31)16-17-14-27-15-17/h1-2,13,17-18,22,27H,3-12,14-16H2,(H,28,33,34)
InChIKeyJYLGEVXGZBZMRT-UHFFFAOYSA-N
XLogP-0.11
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]isoindole-1,3-dione
CID 156866954
2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione
CID 156709683
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 134413720
2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]acetic acid
CID 165371024
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethoxy)cyclohexyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 165136505
tert-butyl 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetate
CID 170836056
5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156866654
2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione
CID 134414030
(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657570
2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione
CID 167459794
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 165136867

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170739397) is 5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCC(N5CCN(CC6CNC6)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is JYLGEVXGZBZMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4/c33-23-4-3-22(24(34)28-23)32-25(35)20-2-1-19(13-21(20)26(32)36)30-7-5-18(6-8-30)31-11-9-29(10-12-31)16-17-14-27-15-17/h1-2,13,17-18,22,27H,3-12,14-16H2,(H,28,33,34).
What are the key properties of 5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 494.60 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(azetidin-3-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170739397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).