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

C45H55N9O6 — CID 159745606

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

3-[[4-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoyl]-4-methylpiperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 159745606) has the molecular formula C45H55N9O6 and a molecular weight of 817.99 g/mol. Its IUPAC name is 3-[[4-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoyl]-4-methylpiperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoyl]-4-methylpiperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 159745606
• Molecular Formula: C45H55N9O6
• Molecular Weight: 817.99 g/mol
• Exact Mass: 817.43
• IUPAC Name: 3-[[4-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoyl]-4-methylpiperidin-4-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(C5(C)CCN(C(=O)CCCCc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4)n3)C2)C1=O
• InChI: InChI=1S/C45H55N9O6/c1-45(18-21-51(22-19-45)39(56)11-4-3-7-30-8-5-10-33-34(30)28-54(43(33)59)36-16-17-38(55)49-42(36)58)31-14-12-29(13-15-31)25-35-40(41(46)57)47-26-37(48-35)52-20-6-9-32(27-52)53-24-23-50(2)44(53)60/h5,8,10,12-15,26,32,36H,3-4,6-7,9,11,16-25,27-28H2,1-2H3,(H2,46,57)(H,49,55,58)/t32-,36?/m1/s1
• InChIKey: NCZULLKJOSZVPT-NQUIPPIDSA-N
• XLogP: 3.56
• TPSA: 182.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	817.99
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoyl]-4-methylpiperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[[4-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoyl]-4-methylpiperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 159745606) is 3-[[4-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoyl]-4-methylpiperidin-4-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-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoyl]-4-methylpiperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[[4-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoyl]-4-methylpiperidin-4-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(C5(C)CCN(C(=O)CCCCc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4)n3)C2)C1=O.

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

The InChIKey is NCZULLKJOSZVPT-NQUIPPIDSA-N. The full InChI is InChI=1S/C45H55N9O6/c1-45(18-21-51(22-19-45)39(56)11-4-3-7-30-8-5-10-33-34(30)28-54(43(33)59)36-16-17-38(55)49-42(36)58)31-14-12-29(13-15-31)25-35-40(41(46)57)47-26-37(48-35)52-20-6-9-32(27-52)53-24-23-50(2)44(53)60/h5,8,10,12-15,26,32,36H,3-4,6-7,9,11,16-25,27-28H2,1-2H3,(H2,46,57)(H,49,55,58)/t32-,36?/m1/s1.

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

3-[[4-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoyl]-4-methylpiperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 817.99 g/mol, XLogP of 3.56, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanoyl]-4-methylpiperidin-4-yl]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 159745606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).