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

C44H51ClN8O6 — CID 175856467

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

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 175856467) has the molecular formula C44H51ClN8O6 and a molecular weight of 823.39 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 175856467
• Molecular Formula: C44H51ClN8O6
• Molecular Weight: 823.39 g/mol
• Exact Mass: 822.36
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: CC(C)N(CC1CCN(c2cnc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)cn2)CC1)C1CC(Oc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)C1
• InChI: InChI=1S/C44H51ClN8O6/c1-26(2)52(31-17-35(18-31)59-33-8-4-29-25-53(44(57)36(29)19-33)39-11-12-41(54)50-43(39)56)24-27-13-15-51(16-14-27)40-23-47-38(22-48-40)42(55)49-30-5-9-32(10-6-30)58-34-7-3-28(21-46)37(45)20-34/h3-4,7-8,19-20,22-23,26-27,30-32,35,39H,5-6,9-18,24-25H2,1-2H3,(H,49,55)(H,50,54,56)/t30?,31?,32?,35?,39-/m1/s1
• InChIKey: IUSJGJNKBNAWHY-ZJSAGBAKSA-N
• XLogP: 5.42
• TPSA: 170.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.39
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide (CID 175856467) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide.

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

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

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

The InChIKey is IUSJGJNKBNAWHY-ZJSAGBAKSA-N. The full InChI is InChI=1S/C44H51ClN8O6/c1-26(2)52(31-17-35(18-31)59-33-8-4-29-25-53(44(57)36(29)19-33)39-11-12-41(54)50-43(39)56)24-27-13-15-51(16-14-27)40-23-47-38(22-48-40)42(55)49-30-5-9-32(10-6-30)58-34-7-3-28(21-46)37(45)20-34/h3-4,7-8,19-20,22-23,26-27,30-32,35,39H,5-6,9-18,24-25H2,1-2H3,(H,49,55)(H,50,54,56)/t30?,31?,32?,35?,39-/m1/s1.

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

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 823.39 g/mol, XLogP of 5.42, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 175856467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).