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

C49H56N6O9 — CID 142604370

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]isoindole-1,3-dione
SMILESCCc1cc2c(cc1N1CCC(N3CCN(C(=O)CCOCCOCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3ccccc3c1C2=O
InChIInChI=1S/C49H56N6O9/c1-4-30-28-34-35(49(2,3)45-43(44(34)58)32-8-5-6-10-36(32)50-45)29-38(30)53-17-14-31(15-18-53)52-19-21-54(22-20-52)41(57)16-23-62-24-25-63-26-27-64-39-11-7-9-33-42(39)48(61)55(47(33)60)37-12-13-40(56)51-46(37)59/h5-11,28-29,31,37,50H,4,12-27H2,1-3H3,(H,51,56,59)
InChIKeyLIHZTXWIWNPCKS-UHFFFAOYSA-N
MW873.02 g/mol
LogP4.62
Rot. Bonds14

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

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]isoindole-1,3-dione (PubChem CID 142604370) has the molecular formula C49H56N6O9 and a molecular weight of 873.02 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]isoindole-1,3-dione
PubChem CID142604370
Molecular FormulaC49H56N6O9
Molecular Weight873.02 g/mol
Exact Mass872.41
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]isoindole-1,3-dione
SMILESCCc1cc2c(cc1N1CCC(N3CCN(C(=O)CCOCCOCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3ccccc3c1C2=O
InChIInChI=1S/C49H56N6O9/c1-4-30-28-34-35(49(2,3)45-43(44(34)58)32-8-5-6-10-36(32)50-45)29-38(30)53-17-14-31(15-18-53)52-19-21-54(22-20-52)41(57)16-23-62-24-25-63-26-27-64-39-11-7-9-33-42(39)48(61)55(47(33)60)37-12-13-40(56)51-46(37)59/h5-11,28-29,31,37,50H,4,12-27H2,1-3H3,(H,51,56,59)
InChIKeyLIHZTXWIWNPCKS-UHFFFAOYSA-N
XLogP4.62
TPSA170.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.02
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]isoindole-1,3-dione with MolForge

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Related Compounds

3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155167046
PROTAC BRD4 Degrader-16
CID 155431176
N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide
CID 44602101
N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-propan-2-yloxy-5-prop-1-en-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 168278576
4-(2-cyclopropyloxyphenyl)-N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 168280343
N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 168289510
N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxy-5-prop-1-en-2-ylphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 168293390
(1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-N,N-diethyl-10-(furan-2-yl)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
CID 44602077
(1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-(furan-2-yl)-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
CID 44602089
N-(1-adamantylmethyl)-2-[(1S,3R,12bS)-1-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-12b-ethyl-10-(furan-2-yl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]acetamide
CID 44602146
(2R)-N-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704222
(2R)-N-[4-[1-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704226

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]isoindole-1,3-dione (CID 142604370) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]isoindole-1,3-dione is CCc1cc2c(cc1N1CCC(N3CCN(C(=O)CCOCCOCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3ccccc3c1C2=O.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]isoindole-1,3-dione?
The InChIKey is LIHZTXWIWNPCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N6O9/c1-4-30-28-34-35(49(2,3)45-43(44(34)58)32-8-5-6-10-36(32)50-45)29-38(30)53-17-14-31(15-18-53)52-19-21-54(22-20-52)41(57)16-23-62-24-25-63-26-27-64-39-11-7-9-33-42(39)48(61)55(47(33)60)37-12-13-40(56)51-46(37)59/h5-11,28-29,31,37,50H,4,12-27H2,1-3H3,(H,51,56,59).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]isoindole-1,3-dione has a molecular weight of 873.02 g/mol, XLogP of 4.62, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[3-[4-[1-(9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 142604370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).