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

C33H39N3O3S — CID 154689500

IUPAC3-[7-[[4-[[1-(1-adamantyl)ethylamino]methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(NCc1ccc(CSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H39N3O3S/c1-20(33-14-23-11-24(15-33)13-25(12-23)16-33)34-17-21-5-7-22(8-6-21)19-40-29-4-2-3-26-27(29)18-36(32(26)39)28-9-10-30(37)35-31(28)38/h2-8,20,23-25,28,34H,9-19H2,1H3,(H,35,37,38)
InChIKeyJMTGGRWWAORLGD-UHFFFAOYSA-N
MW557.76 g/mol
LogP5.43
Rot. Bonds8

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

3-[7-[[4-[[1-(1-adamantyl)ethylamino]methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154689500) has the molecular formula C33H39N3O3S and a molecular weight of 557.76 g/mol. Its IUPAC name is 3-[7-[[4-[[1-(1-adamantyl)ethylamino]methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-[[1-(1-adamantyl)ethylamino]methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID154689500
Molecular FormulaC33H39N3O3S
Molecular Weight557.76 g/mol
Exact Mass557.27
IUPAC Name3-[7-[[4-[[1-(1-adamantyl)ethylamino]methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(NCc1ccc(CSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H39N3O3S/c1-20(33-14-23-11-24(15-33)13-25(12-23)16-33)34-17-21-5-7-22(8-6-21)19-40-29-4-2-3-26-27(29)18-36(32(26)39)28-9-10-30(37)35-31(28)38/h2-8,20,23-25,28,34H,9-19H2,1H3,(H,35,37,38)
InChIKeyJMTGGRWWAORLGD-UHFFFAOYSA-N
XLogP5.43
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 55.43
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-bicyclo[1.1.1]pentanylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689783
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-[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-[[4-[(dicyclohexylamino)methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689429
3-[7-[[4-[2-[(4,4-dimethylcyclohexyl)amino]ethyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689652
3-[7-[[4-(3-cyclobutylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164988647
3-[7-[[4-[(1-adamantylmethylamino)methyl]-2-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689885
3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155562885
3-[7-[[4-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]-3-fluorophenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166921433
3-[3-oxo-7-(2-phenylethylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162648894
3-[7-[[3-(2-cyclohexylethyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164983732

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[[1-(1-adamantyl)ethylamino]methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-[[1-(1-adamantyl)ethylamino]methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154689500) is 3-[7-[[4-[[1-(1-adamantyl)ethylamino]methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-[[1-(1-adamantyl)ethylamino]methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-[[1-(1-adamantyl)ethylamino]methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(NCc1ccc(CSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[7-[[4-[[1-(1-adamantyl)ethylamino]methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JMTGGRWWAORLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3S/c1-20(33-14-23-11-24(15-33)13-25(12-23)16-33)34-17-21-5-7-22(8-6-21)19-40-29-4-2-3-26-27(29)18-36(32(26)39)28-9-10-30(37)35-31(28)38/h2-8,20,23-25,28,34H,9-19H2,1H3,(H,35,37,38).
What are the key properties of 3-[7-[[4-[[1-(1-adamantyl)ethylamino]methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-[[1-(1-adamantyl)ethylamino]methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 557.76 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[[1-(1-adamantyl)ethylamino]methyl]phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154689500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).