3-[7-[[5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H36N2O5S — CID 157023615

About 3-[7-[[5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 157023615) has the molecular formula C29H36N2O5S and a molecular weight of 524.68 g/mol. Its IUPAC name is 3-[7-[[5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 157023615
• Molecular Formula: C29H36N2O5S
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.23
• IUPAC Name: 3-[7-[[5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1CCC(C(C)C)C(OCc2ccc(CSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)o2)C1
• InChI: InChI=1S/C29H36N2O5S/c1-17(2)21-10-7-18(3)13-25(21)35-15-19-8-9-20(36-19)16-37-26-6-4-5-22-23(26)14-31(29(22)34)24-11-12-27(32)30-28(24)33/h4-6,8-9,17-18,21,24-25H,7,10-16H2,1-3H3,(H,30,32,33)
• InChIKey: MCXACGLSNCEELJ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 157023615) is 3-[7-[[5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1CCC(C(C)C)C(OCc2ccc(CSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)o2)C1.

What is the InChIKey of 3-[7-[[5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MCXACGLSNCEELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5S/c1-17(2)21-10-7-18(3)13-25(21)35-15-19-8-9-20(36-19)16-37-26-6-4-5-22-23(26)14-31(29(22)34)24-11-12-27(32)30-28(24)33/h4-6,8-9,17-18,21,24-25H,7,10-16H2,1-3H3,(H,30,32,33).

What are the key properties of 3-[7-[[5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 524.68 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[5-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]furan-2-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 157023615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).