3-[7-[2-[2-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H52N6O6S — CID 155783486

About 3-[7-[2-[2-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[2-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155783486) has the molecular formula C46H52N6O6S and a molecular weight of 817.02 g/mol. Its IUPAC name is 3-[7-[2-[2-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[2-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155783486
• Molecular Formula: C46H52N6O6S
• Molecular Weight: 817.02 g/mol
• Exact Mass: 816.37
• IUPAC Name: 3-[7-[2-[2-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1cc2c(cc1N1CCC(N3CCN(C(=O)COCCSc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3ccccc3c1C2=O
• InChI: InChI=1S/C46H52N6O6S/c1-4-28-24-32-34(46(2,3)43-41(42(32)55)31-8-5-6-10-35(31)47-43)25-37(28)50-16-14-29(15-17-50)49-18-20-51(21-19-49)40(54)27-58-22-23-59-38-11-7-9-30-33(38)26-52(45(30)57)36-12-13-39(53)48-44(36)56/h5-11,24-25,29,36,47H,4,12-23,26-27H2,1-3H3,(H,48,53,56)
• InChIKey: LFWKMUTVEAZYPY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 135.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.02
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[2-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[2-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155783486) is 3-[7-[2-[2-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[2-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[2-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1cc2c(cc1N1CCC(N3CCN(C(=O)COCCSc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3ccccc3c1C2=O.

What is the InChIKey of 3-[7-[2-[2-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LFWKMUTVEAZYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N6O6S/c1-4-28-24-32-34(46(2,3)43-41(42(32)55)31-8-5-6-10-35(31)47-43)25-37(28)50-16-14-29(15-17-50)49-18-20-51(21-19-49)40(54)27-58-22-23-59-38-11-7-9-30-33(38)26-52(45(30)57)36-12-13-39(53)48-44(36)56/h5-11,24-25,29,36,47H,4,12-23,26-27H2,1-3H3,(H,48,53,56).

What are the key properties of 3-[7-[2-[2-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-[2-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 817.02 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[2-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-2-oxoethoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155783486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).