3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C28H35N3O3S — CID 166921416

IUPAC3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCCCCCCNC45CC6CC7CC(C4)C765)cccc3C2=O)C(=O)N1
InChIInChI=1S/C28H35N3O3S/c32-24-9-8-22(25(33)30-24)31-16-21-20(26(31)34)6-5-7-23(21)35-11-4-2-1-3-10-29-27-14-18-12-17-13-19(15-27)28(17,18)27/h5-7,17-19,22,29H,1-4,8-16H2,(H,30,32,33)
InChIKeyHNJYUBUKMNNXEU-UHFFFAOYSA-N
MW493.67 g/mol
LogP3.88
Rot. Bonds10

About 3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166921416) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is 3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166921416
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Name3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCCCCCCNC45CC6CC7CC(C4)C765)cccc3C2=O)C(=O)N1
InChIInChI=1S/C28H35N3O3S/c32-24-9-8-22(25(33)30-24)31-16-21-20(26(31)34)6-5-7-23(21)35-11-4-2-1-3-10-29-27-14-18-12-17-13-19(15-27)28(17,18)27/h5-7,17-19,22,29H,1-4,8-16H2,(H,30,32,33)
InChIKeyHNJYUBUKMNNXEU-UHFFFAOYSA-N
XLogP3.88
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 53.88
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'}

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Related Compounds

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-[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
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]acetamide
CID 154689456
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
12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
CID 153351519
3-[7-[7-[(4,4-dimethylcyclohexyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689843
1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea
CID 155665366
3-[7-[7-(azocan-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689925
3-[7-[8-(2,2-dimethylhexan-3-ylamino)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166921362
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 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) is 3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCCCCCCNC45CC6CC7CC(C4)C765)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HNJYUBUKMNNXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S/c32-24-9-8-22(25(33)30-24)31-16-21-20(26(31)34)6-5-7-23(21)35-11-4-2-1-3-10-29-27-14-18-12-17-13-19(15-27)28(17,18)27/h5-7,17-19,22,29H,1-4,8-16H2,(H,30,32,33).
What are the key properties of 3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 493.67 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166921416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).