1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea

C30H40N4O4S — CID 155665366

IUPAC1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea
SMILESO=C1CCC(N2Cc3c(SCCCCCCNC(=O)NC45CC6CC(CC(C6)C4)C5)cccc3C2=O)C(=O)N1
InChIInChI=1S/C30H40N4O4S/c35-26-9-8-24(27(36)32-26)34-18-23-22(28(34)37)6-5-7-25(23)39-11-4-2-1-3-10-31-29(38)33-30-15-19-12-20(16-30)14-21(13-19)17-30/h5-7,19-21,24H,1-4,8-18H2,(H2,31,33,38)(H,32,35,36)
InChIKeyIHZQDIUQNQZBCX-UHFFFAOYSA-N
MW552.74 g/mol
LogP4.37
Rot. Bonds10

About 1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea

1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea (PubChem CID 155665366) has the molecular formula C30H40N4O4S and a molecular weight of 552.74 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea
PubChem CID155665366
Molecular FormulaC30H40N4O4S
Molecular Weight552.74 g/mol
Exact Mass552.28
IUPAC Name1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea
SMILESO=C1CCC(N2Cc3c(SCCCCCCNC(=O)NC45CC6CC(CC(C6)C4)C5)cccc3C2=O)C(=O)N1
InChIInChI=1S/C30H40N4O4S/c35-26-9-8-24(27(36)32-26)34-18-23-22(28(34)37)6-5-7-25(23)39-11-4-2-1-3-10-31-29(38)33-30-15-19-12-20(16-30)14-21(13-19)17-30/h5-7,19-21,24H,1-4,8-18H2,(H2,31,33,38)(H,32,35,36)
InChIKeyIHZQDIUQNQZBCX-UHFFFAOYSA-N
XLogP4.37
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.74
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]acetamide
CID 154689456
12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
CID 153351519
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-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689612
3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689383
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
3-[7-[7-(3-hydroxyazetidin-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689829
3-[7-[7-(azocan-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689925
3-[7-[7-[(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166921237
3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155665298
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

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea (CID 155665366) is 1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea is O=C1CCC(N2Cc3c(SCCCCCCNC(=O)NC45CC6CC(CC(C6)C4)C5)cccc3C2=O)C(=O)N1.
What is the InChIKey of 1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea?
The InChIKey is IHZQDIUQNQZBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4S/c35-26-9-8-24(27(36)32-26)34-18-23-22(28(34)37)6-5-7-25(23)39-11-4-2-1-3-10-31-29(38)33-30-15-19-12-20(16-30)14-21(13-19)17-30/h5-7,19-21,24H,1-4,8-18H2,(H2,31,33,38)(H,32,35,36).
What are the key properties of 1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea?
1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea has a molecular weight of 552.74 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea is sourced from PubChem (CID 155665366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).