3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H27N3O3S — CID 154689783

IUPAC3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4ccc(CNC56CC(C5)C6)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H27N3O3S/c30-23-9-8-21(24(31)28-23)29-14-20-19(25(29)32)2-1-3-22(20)33-15-17-6-4-16(5-7-17)13-27-26-10-18(11-26)12-26/h1-7,18,21,27H,8-15H2,(H,28,30,31)
InChIKeyJDKLYMLFSHJDTM-UHFFFAOYSA-N
MW461.59 g/mol
LogP3.38
Rot. Bonds7

About 3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154689783) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID154689783
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4ccc(CNC56CC(C5)C6)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H27N3O3S/c30-23-9-8-21(24(31)28-23)29-14-20-19(25(29)32)2-1-3-22(20)33-15-17-6-4-16(5-7-17)13-27-26-10-18(11-26)12-26/h1-7,18,21,27H,8-15H2,(H,28,30,31)
InChIKeyJDKLYMLFSHJDTM-UHFFFAOYSA-N
XLogP3.38
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-7-[[4-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155665344
3-[7-[[4-[[1-(1-adamantyl)ethylamino]methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689500
3-[7-[[4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689681
3-[3-oxo-7-[[4-[2-(3-tricyclo[3.3.1.03,7]nonanylamino)ethyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689923
3-[7-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689429
3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164988647
3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164983732
3-[7-[[2-fluoro-4-[(1-tricyclo[3.3.0.03,7]octanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166921069
3-[7-[[4-[2-[(4,4-dimethylcyclohexyl)amino]ethyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689652
3-[3-oxo-7-[[4-[[[(1R,2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166920985
3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155562885
3-[3-oxo-7-(2-phenylethylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162648894

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154689783) is 3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4ccc(CNC56CC(C5)C6)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JDKLYMLFSHJDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c30-23-9-8-21(24(31)28-23)29-14-20-19(25(29)32)2-1-3-22(20)33-15-17-6-4-16(5-7-17)13-27-26-10-18(11-26)12-26/h1-7,18,21,27H,8-15H2,(H,28,30,31).
What are the key properties of 3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 461.59 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[(1-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154689783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).