2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione

C₃₉H₃₇N₅O₆S — CID 155783467

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione (PubChem CID 155783467) has the molecular formula C₃₉H₃₇N₅O₆S and a molecular weight of 703.82 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione
• PubChem CID: 155783467
• Molecular Formula: C₃₉H₃₇N₅O₆S
• Molecular Weight: 703.82 g/mol
• Exact Mass: 703.25
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione
• SMILES: CCc1cc2c(cc1N1CCN(C(=O)CSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)c1[nH]c3ccccc3c1C2=O
• InChI: InChI=1S/C39H37N5O6S/c1-4-21-18-24-25(39(2,3)35-33(34(24)47)22-8-5-6-10-26(22)40-35)19-28(21)42-14-16-43(17-15-42)31(46)20-51-29-11-7-9-23-32(29)38(50)44(37(23)49)27-12-13-30(45)41-36(27)48/h5-11,18-19,27,40H,4,12-17,20H2,1-3H3,(H,41,45,48)
• InChIKey: KPCOHJRPLYXHMW-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 139.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.82
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione (CID 155783467) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione is CCc1cc2c(cc1N1CCN(C(=O)CSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)c1[nH]c3ccccc3c1C2=O.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione?

The InChIKey is KPCOHJRPLYXHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N5O6S/c1-4-21-18-24-25(39(2,3)35-33(34(24)47)22-8-5-6-10-26(22)40-35)19-28(21)42-14-16-43(17-15-42)31(46)20-51-29-11-7-9-23-32(29)38(50)44(37(23)49)27-12-13-30(45)41-36(27)48/h5-11,18-19,27,40H,4,12-17,20H2,1-3H3,(H,41,45,48).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione has a molecular weight of 703.82 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione is sourced from PubChem (CID 155783467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155783467 — identifiers, structure, computed properties (public domain)

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