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

C41H45ClN8O7 — CID 134441028

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]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-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 134441028) has the molecular formula C41H45ClN8O7 and a molecular weight of 797.31 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]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-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 134441028
• Molecular Formula: C41H45ClN8O7
• Molecular Weight: 797.31 g/mol
• Exact Mass: 796.31
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(CNC5CC(Oc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7O)C5)CC4)cn3)CC2)cc1Cl
• InChI: InChI=1S/C41H45ClN8O7/c42-33-18-29(4-1-24(33)19-43)56-27-5-2-25(3-6-27)47-38(52)34-21-46-36(22-45-34)49-13-11-23(12-14-49)20-44-26-15-30(16-26)57-28-7-8-31-32(17-28)41(55)50(40(31)54)35-9-10-37(51)48-39(35)53/h1,4,7-8,17-18,21-23,25-27,30,35,40,44,54H,2-3,5-6,9-16,20H2,(H,47,52)(H,48,51,53)
• InChIKey: UJSDOSOAFOGEGT-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 199.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.31
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
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-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]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-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide (CID 134441028) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]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-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]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-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)c3cnc(N4CCC(CNC5CC(Oc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7O)C5)CC4)cn3)CC2)cc1Cl.

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

The InChIKey is UJSDOSOAFOGEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClN8O7/c42-33-18-29(4-1-24(33)19-43)56-27-5-2-25(3-6-27)47-38(52)34-21-46-36(22-45-34)49-13-11-23(12-14-49)20-44-26-15-30(16-26)57-28-7-8-31-32(17-28)41(55)50(40(31)54)35-9-10-37(51)48-39(35)53/h1,4,7-8,17-18,21-23,25-27,30,35,40,44,54H,2-3,5-6,9-16,20H2,(H,47,52)(H,48,51,53).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]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-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 797.31 g/mol, XLogP of 3.79, 11 rotatable bonds, 4 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-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]cyclobutyl]amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 134441028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).