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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[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
SMILESCCc1cc2c(cc1N1CCC(N3CCN(C(=O)COCCSc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3ccccc3c1C2=O
InChIInChI=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)
InChIKeyLFWKMUTVEAZYPY-UHFFFAOYSA-N
MW817.02 g/mol
LogP5.28
Rot. Bonds10
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).
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Sources
- PubChem CID 155783486 — identifiers, structure, computed properties (public domain)
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