3-[[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]piperazin-1-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

C42H52N10O5 — CID 157072177

About 3-[[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]piperazin-1-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]piperazin-1-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 157072177) has the molecular formula C42H52N10O5 and a molecular weight of 776.94 g/mol. Its IUPAC name is 3-[[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]piperazin-1-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]piperazin-1-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 157072177
• Molecular Formula: C42H52N10O5
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.41
• IUPAC Name: 3-[[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]piperazin-1-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Cc4ccc(N5CCN(CCCCc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4)n3)C2)C1=O
• InChI: InChI=1S/C42H52N10O5/c1-47-18-23-51(42(47)57)31-8-5-17-50(26-31)36-25-44-38(39(43)54)34(45-36)24-28-10-12-30(13-11-28)49-21-19-48(20-22-49)16-3-2-6-29-7-4-9-32-33(29)27-52(41(32)56)35-14-15-37(53)46-40(35)55/h4,7,9-13,25,31,35H,2-3,5-6,8,14-24,26-27H2,1H3,(H2,43,54)(H,46,53,55)/t31-,35?/m1/s1
• InChIKey: ACODCQWMKSNGRL-ZCODOFFGSA-N
• XLogP: 2.41
• TPSA: 168.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]piperazin-1-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]piperazin-1-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 157072177) is 3-[[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]piperazin-1-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]piperazin-1-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]piperazin-1-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Cc4ccc(N5CCN(CCCCc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4)n3)C2)C1=O.

What is the InChIKey of 3-[[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]piperazin-1-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is ACODCQWMKSNGRL-ZCODOFFGSA-N. The full InChI is InChI=1S/C42H52N10O5/c1-47-18-23-51(42(47)57)31-8-5-17-50(26-31)36-25-44-38(39(43)54)34(45-36)24-28-10-12-30(13-11-28)49-21-19-48(20-22-49)16-3-2-6-29-7-4-9-32-33(29)27-52(41(32)56)35-14-15-37(53)46-40(35)55/h4,7,9-13,25,31,35H,2-3,5-6,8,14-24,26-27H2,1H3,(H2,43,54)(H,46,53,55)/t31-,35?/m1/s1.

What are the key properties of 3-[[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]piperazin-1-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

3-[[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]piperazin-1-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 776.94 g/mol, XLogP of 2.41, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]piperazin-1-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 157072177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).