N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]-(2-methoxyethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide

C₄₄H₅₁ClN₈O₇ — CID 163268005

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]-(2-methoxyethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]-(2-methoxyethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 163268005) has the molecular formula C₄₄H₅₁ClN₈O₇ and a molecular weight of 839.39 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]-(2-methoxyethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]-(2-methoxyethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 163268005
• Molecular Formula: C₄₄H₅₁ClN₈O₇
• Molecular Weight: 839.39 g/mol
• Exact Mass: 838.36
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]-(2-methoxyethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: COCCN(CC1CCN(c2cnc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)cn2)CC1)C1CC(Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C44H51ClN8O7/c1-58-17-16-52(31-19-35(20-31)60-33-8-9-36-29(18-33)26-53(44(36)57)39-10-11-41(54)50-43(39)56)25-27-12-14-51(15-13-27)40-24-47-38(23-48-40)42(55)49-30-3-6-32(7-4-30)59-34-5-2-28(22-46)37(45)21-34/h2,5,8-9,18,21,23-24,27,30-32,35,39H,3-4,6-7,10-17,19-20,25-26H2,1H3,(H,49,55)(H,50,54,56)
• InChIKey: APJGNAUMOSKIPF-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 179.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.39
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]-(2-methoxyethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]-(2-methoxyethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide (CID 163268005) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]-(2-methoxyethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]-(2-methoxyethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]-(2-methoxyethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide is COCCN(CC1CCN(c2cnc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)cn2)CC1)C1CC(Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]-(2-methoxyethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is APJGNAUMOSKIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51ClN8O7/c1-58-17-16-52(31-19-35(20-31)60-33-8-9-36-29(18-33)26-53(44(36)57)39-10-11-41(54)50-43(39)56)25-27-12-14-51(15-13-27)40-24-47-38(23-48-40)42(55)49-30-3-6-32(7-4-30)59-34-5-2-28(22-46)37(45)21-34/h2,5,8-9,18,21,23-24,27,30-32,35,39H,3-4,6-7,10-17,19-20,25-26H2,1H3,(H,49,55)(H,50,54,56).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]-(2-methoxyethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]-(2-methoxyethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 839.39 g/mol, XLogP of 4.66, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]-(2-methoxyethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 163268005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163268005 — identifiers, structure, computed properties (public domain)

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