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

C45H49N7O4 — CID 168872780

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

9-ethyl-6,6-dimethyl-8-[4-[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 168872780) has the molecular formula C45H49N7O4 and a molecular weight of 751.93 g/mol. Its IUPAC name is 9-ethyl-6,6-dimethyl-8-[4-[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-ethyl-6,6-dimethyl-8-[4-[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
• PubChem CID: 168872780
• Molecular Formula: C45H49N7O4
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.38
• IUPAC Name: 9-ethyl-6,6-dimethyl-8-[4-[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
• SMILES: CCc1cc2c(cc1N1CCC(N3CCN(Cc4ccc5c(c4)CN(C4CCC(=O)N(C)C4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
• InChI: InChI=1S/C45H49N7O4/c1-5-29-22-34-35(45(2,3)42-40(41(34)54)33-9-6-27(24-46)21-36(33)47-42)23-38(29)51-14-12-31(13-15-51)50-18-16-49(17-19-50)25-28-7-8-32-30(20-28)26-52(43(32)55)37-10-11-39(53)48(4)44(37)56/h6-9,20-23,31,37,47H,5,10-19,25-26H2,1-4H3
• InChIKey: QHXUPSUNVONNJB-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 124.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6,6-dimethyl-8-[4-[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?

The IUPAC name of 9-ethyl-6,6-dimethyl-8-[4-[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 168872780) is 9-ethyl-6,6-dimethyl-8-[4-[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

What is the SMILES notation for 9-ethyl-6,6-dimethyl-8-[4-[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?

The canonical SMILES for 9-ethyl-6,6-dimethyl-8-[4-[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CCc1cc2c(cc1N1CCC(N3CCN(Cc4ccc5c(c4)CN(C4CCC(=O)N(C)C4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.

What is the InChIKey of 9-ethyl-6,6-dimethyl-8-[4-[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?

The InChIKey is QHXUPSUNVONNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N7O4/c1-5-29-22-34-35(45(2,3)42-40(41(34)54)33-9-6-27(24-46)21-36(33)47-42)23-38(29)51-14-12-31(13-15-51)50-18-16-49(17-19-50)25-28-7-8-32-30(20-28)26-52(43(32)55)37-10-11-39(53)48(4)44(37)56/h6-9,20-23,31,37,47H,5,10-19,25-26H2,1-4H3.

What are the key properties of 9-ethyl-6,6-dimethyl-8-[4-[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?

9-ethyl-6,6-dimethyl-8-[4-[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 751.93 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-ethyl-6,6-dimethyl-8-[4-[4-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 168872780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).