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

C47H49N7O7 — CID 164848211

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-4-oxobutoxy]isoindole-1,3-dione
SMILES[C-]#[N+]c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCC(N4CCN(C(=O)CCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC2)c(CC)cc1C3=O
InChIInChI=1S/C47H49N7O7/c1-5-27-23-34-35(47(2,3)43-41(42(34)57)32-10-8-28(48-4)24-36(32)49-43)26-38(27)52-16-14-29(15-17-52)51-18-20-53(21-19-51)40(56)7-6-22-61-30-9-11-31-33(25-30)46(60)54(45(31)59)37-12-13-39(55)50-44(37)58/h8-11,23-26,29,37,49H,5-7,12-22H2,1-3H3,(H,50,55,58)
InChIKeyYLPWHQKSZASLOT-UHFFFAOYSA-N
MW823.95 g/mol
LogP5.52
Rot. Bonds9

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-4-oxobutoxy]isoindole-1,3-dione (PubChem CID 164848211) has the molecular formula C47H49N7O7 and a molecular weight of 823.95 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-4-oxobutoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-4-oxobutoxy]isoindole-1,3-dione
PubChem CID164848211
Molecular FormulaC47H49N7O7
Molecular Weight823.95 g/mol
Exact Mass823.37
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-4-oxobutoxy]isoindole-1,3-dione
SMILES[C-]#[N+]c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCC(N4CCN(C(=O)CCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC2)c(CC)cc1C3=O
InChIInChI=1S/C47H49N7O7/c1-5-27-23-34-35(47(2,3)43-41(42(34)57)32-10-8-28(48-4)24-36(32)49-43)26-38(27)52-16-14-29(15-17-52)51-18-20-53(21-19-51)40(56)7-6-22-61-30-9-11-31-33(25-30)46(60)54(45(31)59)37-12-13-39(55)50-44(37)58/h8-11,23-26,29,37,49H,5-7,12-22H2,1-3H3,(H,50,55,58)
InChIKeyYLPWHQKSZASLOT-UHFFFAOYSA-N
XLogP5.52
TPSA156.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.95
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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]amino]isoindole-1,3-dione
CID 164848237
2-(2,6-dioxopiperidin-3-yl)-4-[[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]amino]isoindole-1,3-dione
CID 155621015
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
3-[7-[[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-4-oxobutyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164848259
8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanoyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 155388273
8-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 155388301
3-[7-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164848200
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanylmethyl]-2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]acetamide
CID 164848245
N-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-2-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]acetamide
CID 164848207
3-[7-[7-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164848192
8-[4-[4-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 153351559

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-4-oxobutoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-4-oxobutoxy]isoindole-1,3-dione (CID 164848211) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-4-oxobutoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-4-oxobutoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-4-oxobutoxy]isoindole-1,3-dione is [C-]#[N+]c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(N2CCC(N4CCN(C(=O)CCCOc5ccc6c(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-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-4-oxobutoxy]isoindole-1,3-dione?
The InChIKey is YLPWHQKSZASLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N7O7/c1-5-27-23-34-35(47(2,3)43-41(42(34)57)32-10-8-28(48-4)24-36(32)49-43)26-38(27)52-16-14-29(15-17-52)51-18-20-53(21-19-51)40(56)7-6-22-61-30-9-11-31-33(25-30)46(60)54(45(31)59)37-12-13-39(55)50-44(37)58/h8-11,23-26,29,37,49H,5-7,12-22H2,1-3H3,(H,50,55,58).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-4-oxobutoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-4-oxobutoxy]isoindole-1,3-dione has a molecular weight of 823.95 g/mol, XLogP of 5.52, 9 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-[4-[4-[1-(9-ethyl-3-isocyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)piperidin-4-yl]piperazin-1-yl]-4-oxobutoxy]isoindole-1,3-dione is sourced from PubChem (CID 164848211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).