8-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C48H51N7O4 — CID 155400495

IUPAC8-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCC(N3CCN(CCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C48H51N7O4/c1-4-31-26-36-38(48(2,3)45-43(44(36)57)35-13-12-30(28-49)25-39(35)50-45)27-41(31)54-19-16-33(17-20-54)53-23-21-52(22-24-53)18-7-5-6-9-32-10-8-11-34-37(32)29-55(47(34)59)40-14-15-42(56)51-46(40)58/h8,10-13,25-27,33,40,50H,4-5,7,14-24,29H2,1-3H3,(H,51,56,58)
InChIKeyOGAOHACYLUBWJQ-UHFFFAOYSA-N
MW789.98 g/mol
LogP5.65
Rot. Bonds7

About 8-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

8-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 155400495) has the molecular formula C48H51N7O4 and a molecular weight of 789.98 g/mol. Its IUPAC name is 8-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name8-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID155400495
Molecular FormulaC48H51N7O4
Molecular Weight789.98 g/mol
Exact Mass789.40
IUPAC Name8-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCC(N3CCN(CCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C48H51N7O4/c1-4-31-26-36-38(48(2,3)45-43(44(36)57)35-13-12-30(28-49)25-39(35)50-45)27-41(31)54-19-16-33(17-20-54)53-23-21-52(22-24-53)18-7-5-6-9-32-10-8-11-34-37(32)29-55(47(34)59)40-14-15-42(56)51-46(40)58/h8,10-13,25-27,33,40,50H,4-5,7,14-24,29H2,1-3H3,(H,51,56,58)
InChIKeyOGAOHACYLUBWJQ-UHFFFAOYSA-N
XLogP5.65
TPSA132.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.98
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 8-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 155400495) is 8-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 8-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 8-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CCc1cc2c(cc1N1CCC(N3CCN(CCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 8-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is OGAOHACYLUBWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51N7O4/c1-4-31-26-36-38(48(2,3)45-43(44(36)57)35-13-12-30(28-49)25-39(35)50-45)27-41(31)54-19-16-33(17-20-54)53-23-21-52(22-24-53)18-7-5-6-9-32-10-8-11-34-37(32)29-55(47(34)59)40-14-15-42(56)51-46(40)58/h8,10-13,25-27,33,40,50H,4-5,7,14-24,29H2,1-3H3,(H,51,56,58).
What are the key properties of 8-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
8-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 789.98 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 155400495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).