3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione

C25H36N4O3S — CID 154689464

IUPAC3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCCCCCCCCN4CCNCC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H36N4O3S/c30-23-11-10-21(24(31)27-23)29-18-20-19(25(29)32)8-7-9-22(20)33-17-6-4-2-1-3-5-14-28-15-12-26-13-16-28/h7-9,21,26H,1-6,10-18H2,(H,27,30,31)
InChIKeyLKWBYVLCYUUFDM-UHFFFAOYSA-N
MW472.66 g/mol
LogP2.79
Rot. Bonds11

About 3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154689464) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is 3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID154689464
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC Name3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCCCCCCCCN4CCNCC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C25H36N4O3S/c30-23-11-10-21(24(31)27-23)29-18-20-19(25(29)32)8-7-9-22(20)33-17-6-4-2-1-3-5-14-28-15-12-26-13-16-28/h7-9,21,26H,1-6,10-18H2,(H,27,30,31)
InChIKeyLKWBYVLCYUUFDM-UHFFFAOYSA-N
XLogP2.79
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[7-[7-(azocan-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689925
3-[7-(8-morpholin-4-yloctylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162427128
3-[7-(10-morpholin-4-yldecylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689403
3-[7-[8-(4,4-difluoropiperidin-1-yl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689942
3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165003238
3-[7-[7-(3-hydroxyazetidin-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689829
3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689612
12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
CID 153351519
2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione
CID 175716645
8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride
CID 162427147
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]acetamide
CID 154689456
3-[3-oxo-7-(2-piperazin-1-ylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292529

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154689464) is 3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCCCCCCCCN4CCNCC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LKWBYVLCYUUFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c30-23-11-10-21(24(31)27-23)29-18-20-19(25(29)32)8-7-9-22(20)33-17-6-4-2-1-3-5-14-28-15-12-26-13-16-28/h7-9,21,26H,1-6,10-18H2,(H,27,30,31).
What are the key properties of 3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 472.66 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154689464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).