2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione

C24H32N4O5 — CID 155673288

IUPAC2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione
SMILESO=C1CC[C@H](N2C(=O)c3cccc(CCCCCOCCN4CCNCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C24H32N4O5/c29-20-9-8-19(22(30)26-20)28-23(31)18-7-4-6-17(21(18)24(28)32)5-2-1-3-15-33-16-14-27-12-10-25-11-13-27/h4,6-7,19,25H,1-3,5,8-16H2,(H,26,29,30)/t19-/m0/s1
InChIKeyZIXFWBLFRCFIEZ-IBGZPJMESA-N
MW456.54 g/mol
LogP0.72
Rot. Bonds10

About 2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione

2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione (PubChem CID 155673288) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione
PubChem CID155673288
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione
SMILESO=C1CC[C@H](N2C(=O)c3cccc(CCCCCOCCN4CCNCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C24H32N4O5/c29-20-9-8-19(22(30)26-20)28-23(31)18-7-4-6-17(21(18)24(28)32)5-2-1-3-15-33-16-14-27-12-10-25-11-13-27/h4,6-7,19,25H,1-3,5,8-16H2,(H,26,29,30)/t19-/m0/s1
InChIKeyZIXFWBLFRCFIEZ-IBGZPJMESA-N
XLogP0.72
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione
CID 169150157
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]isoindole-1,3-dione
CID 155292499
2-(2,6-dioxopiperidin-3-yl)-4-[2-(2-piperazin-1-ylethoxy)ethoxy]isoindole-1,3-dione;dihydrochloride
CID 155292496
2-(2,6-dioxopiperidin-3-yl)-4-[3-(2-methoxyethoxy)propyl]isoindole-1,3-dione
CID 155449044
2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethoxy)isoindole-1,3-dione
CID 155292487
4-[3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 155292239
4-(11-aminoundecyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 160780057
2-(2,6-dioxopiperidin-3-yl)-4-undecylisoindole-1,3-dione
CID 158773174
2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-(methylamino)ethoxy]propyl]isoindole-1,3-dione
CID 138694083
2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione
CID 175716645
4-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154670467
2-(2,6-dioxopiperidin-3-yl)-4-[11-(methylamino)undecyl]isoindole-1,3-dione
CID 167194550

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione (CID 155673288) is 2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione is O=C1CC[C@H](N2C(=O)c3cccc(CCCCCOCCN4CCNCC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione?
The InChIKey is ZIXFWBLFRCFIEZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32N4O5/c29-20-9-8-19(22(30)26-20)28-23(31)18-7-4-6-17(21(18)24(28)32)5-2-1-3-15-33-16-14-27-12-10-25-11-13-27/h4,6-7,19,25H,1-3,5,8-16H2,(H,26,29,30)/t19-/m0/s1.
What are the key properties of 2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione?
2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione has a molecular weight of 456.54 g/mol, XLogP of 0.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione is sourced from PubChem (CID 155673288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).