3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C33H38N4O2S — CID 176674478

About 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674478) has the molecular formula C33H38N4O2S and a molecular weight of 554.76 g/mol. Its IUPAC name is 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176674478
• Molecular Formula: C33H38N4O2S
• Molecular Weight: 554.76 g/mol
• Exact Mass: 554.27
• IUPAC Name: 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1CN(C(c2ccccc2)c2ccccc2)CC(C)N1Cc1ccc2c(c1)C(S)N(C1CCC(=O)NC1=O)C2
• InChI: InChI=1S/C33H38N4O2S/c1-22-18-35(31(25-9-5-3-6-10-25)26-11-7-4-8-12-26)19-23(2)36(22)20-24-13-14-27-21-37(33(40)28(27)17-24)29-15-16-30(38)34-32(29)39/h3-14,17,22-23,29,31,33,40H,15-16,18-21H2,1-2H3,(H,34,38,39)
• InChIKey: HKMHMXJAIQVXPJ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 55.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.76
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674478) is 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is CC1CN(C(c2ccccc2)c2ccccc2)CC(C)N1Cc1ccc2c(c1)C(S)N(C1CCC(=O)NC1=O)C2.

What is the InChIKey of 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HKMHMXJAIQVXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2S/c1-22-18-35(31(25-9-5-3-6-10-25)26-11-7-4-8-12-26)19-23(2)36(22)20-24-13-14-27-21-37(33(40)28(27)17-24)29-15-16-30(38)34-32(29)39/h3-14,17,22-23,29,31,33,40H,15-16,18-21H2,1-2H3,(H,34,38,39).

What are the key properties of 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 554.76 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(4-benzhydryl-2,6-dimethylpiperazin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).