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

C45H45N7O6S — CID 164848257

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

2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione (PubChem CID 164848257) has the molecular formula C45H45N7O6S and a molecular weight of 811.96 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione
• PubChem CID: 164848257
• Molecular Formula: C45H45N7O6S
• Molecular Weight: 811.96 g/mol
• Exact Mass: 811.32
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCC(N4CCN(C(=O)CSc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC2)c(CC)cc1C3=O
• InChI: InChI=1S/C45H45N7O6S/c1-5-25-20-32-33(45(2,3)41-39(40(32)55)30-8-6-26(46-4)21-34(30)47-41)23-36(25)50-14-12-27(13-15-50)49-16-18-51(19-17-49)38(54)24-59-28-7-9-29-31(22-28)44(58)52(43(29)57)35-10-11-37(53)48-42(35)56/h6-9,20-23,27,35,47H,5,10-19,24H2,1-3H3,(H,48,53,56)
• InChIKey: ISDVTAXCDBAFKB-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 147.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.96
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione (CID 164848257) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione is [C-]#[N+]c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCC(N4CCN(C(=O)CSc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC2)c(CC)cc1C3=O.

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

The InChIKey is ISDVTAXCDBAFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N7O6S/c1-5-25-20-32-33(45(2,3)41-39(40(32)55)30-8-6-26(46-4)21-34(30)47-41)23-36(25)50-14-12-27(13-15-50)49-16-18-51(19-17-49)38(54)24-59-28-7-9-29-31(22-28)44(58)52(43(29)57)35-10-11-37(53)48-42(35)56/h6-9,20-23,27,35,47H,5,10-19,24H2,1-3H3,(H,48,53,56).

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

2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione has a molecular weight of 811.96 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]sulfanylisoindole-1,3-dione is sourced from PubChem (CID 164848257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).