3-[1'-[(3-methylsulfonylphenyl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C27H29N3O6S — CID 169201034

About 3-[1'-[(3-methylsulfonylphenyl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

3-[1'-[(3-methylsulfonylphenyl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 169201034) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is 3-[1'-[(3-methylsulfonylphenyl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1'-[(3-methylsulfonylphenyl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 169201034
• Molecular Formula: C27H29N3O6S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.18
• IUPAC Name: 3-[1'-[(3-methylsulfonylphenyl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: CS(=O)(=O)c1cccc(CN2CCC3(CC2)COc2c3ccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C27H29N3O6S/c1-37(34,35)18-4-2-3-17(13-18)14-29-11-9-27(10-12-29)16-36-24-20-15-30(22-7-8-23(31)28-25(22)32)26(33)19(20)5-6-21(24)27/h2-6,13,22H,7-12,14-16H2,1H3,(H,28,31,32)
• InChIKey: RHKPNJJFUUJQNC-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1'-[(3-methylsulfonylphenyl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The IUPAC name of 3-[1'-[(3-methylsulfonylphenyl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 169201034) is 3-[1'-[(3-methylsulfonylphenyl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[1'-[(3-methylsulfonylphenyl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[1'-[(3-methylsulfonylphenyl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is CS(=O)(=O)c1cccc(CN2CCC3(CC2)COc2c3ccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1.

What is the InChIKey of 3-[1'-[(3-methylsulfonylphenyl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The InChIKey is RHKPNJJFUUJQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-37(34,35)18-4-2-3-17(13-18)14-29-11-9-27(10-12-29)16-36-24-20-15-30(22-7-8-23(31)28-25(22)32)26(33)19(20)5-6-21(24)27/h2-6,13,22H,7-12,14-16H2,1H3,(H,28,31,32).

What are the key properties of 3-[1'-[(3-methylsulfonylphenyl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

3-[1'-[(3-methylsulfonylphenyl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 523.61 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1'-[(3-methylsulfonylphenyl)methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 169201034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).