3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H37N3O3S — CID 154689383

IUPAC3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCCCCCCNCC4CCCCC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H37N3O3S/c30-24-14-13-22(25(31)28-24)29-18-21-20(26(29)32)11-8-12-23(21)33-16-7-2-1-6-15-27-17-19-9-4-3-5-10-19/h8,11-12,19,22,27H,1-7,9-10,13-18H2,(H,28,30,31)
InChIKeyVIVYTYVMAZEOCL-UHFFFAOYSA-N
MW471.67 g/mol
LogP4.27
Rot. Bonds11

About 3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154689383) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is 3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID154689383
Molecular FormulaC26H37N3O3S
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC Name3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCCCCCCNCC4CCCCC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H37N3O3S/c30-24-14-13-22(25(31)28-24)29-18-21-20(26(29)32)11-8-12-23(21)33-16-7-2-1-6-15-27-17-19-9-4-3-5-10-19/h8,11-12,19,22,27H,1-7,9-10,13-18H2,(H,28,30,31)
InChIKeyVIVYTYVMAZEOCL-UHFFFAOYSA-N
XLogP4.27
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]acetamide
CID 154689456
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
3-[7-[7-(azocan-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689925
3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155665298
3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166921416
8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride
CID 162427147
3-[7-[7-[(4,4-dimethylcyclohexyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689843
3-[7-[7-(3-hydroxyazetidin-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689829
3-[7-[7-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166921094
3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689464
3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165003238

Frequently Asked Questions

What is the IUPAC name of 3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154689383) is 3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCCCCCCNCC4CCCCC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VIVYTYVMAZEOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3S/c30-24-14-13-22(25(31)28-24)29-18-21-20(26(29)32)11-8-12-23(21)33-16-7-2-1-6-15-27-17-19-9-4-3-5-10-19/h8,11-12,19,22,27H,1-7,9-10,13-18H2,(H,28,30,31).
What are the key properties of 3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 471.67 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154689383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).