3-[6-[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]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H47N7O5S — CID 164848221

About 3-[6-[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]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[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]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164848221) has the molecular formula C45H47N7O5S and a molecular weight of 797.98 g/mol. Its IUPAC name is 3-[6-[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]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[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]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164848221
• Molecular Formula: C45H47N7O5S
• Molecular Weight: 797.98 g/mol
• Exact Mass: 797.34
• IUPAC Name: 3-[6-[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]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [C-]#[N+]c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCC(N4CCN(C(=O)CSc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC2)c(CC)cc1C3=O
• InChI: InChI=1S/C45H47N7O5S/c1-5-26-21-33-34(45(2,3)42-40(41(33)55)32-8-6-28(46-4)22-35(32)47-42)23-37(26)50-14-12-29(13-15-50)49-16-18-51(19-17-49)39(54)25-58-30-7-9-31-27(20-30)24-52(44(31)57)36-10-11-38(53)48-43(36)56/h6-9,20-23,29,36,47H,5,10-19,24-25H2,1-3H3,(H,48,53,56)
• InChIKey: SJVBESYRLOGYDI-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 130.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.98
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-[6-[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]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[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]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164848221) is 3-[6-[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]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[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]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[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]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [C-]#[N+]c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCC(N4CCN(C(=O)CSc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC2)c(CC)cc1C3=O.

What is the InChIKey of 3-[6-[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]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SJVBESYRLOGYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N7O5S/c1-5-26-21-33-34(45(2,3)42-40(41(33)55)32-8-6-28(46-4)22-35(32)47-42)23-37(26)50-14-12-29(13-15-50)49-16-18-51(19-17-49)39(54)25-58-30-7-9-31-27(20-30)24-52(44(31)57)36-10-11-38(53)48-43(36)56/h6-9,20-23,29,36,47H,5,10-19,24-25H2,1-3H3,(H,48,53,56).

What are the key properties of 3-[6-[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]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[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]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 797.98 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[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]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164848221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).