3-[4-[1-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

C44H53N11O6 — CID 146485099

About 3-[4-[1-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-[1-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 146485099) has the molecular formula C44H53N11O6 and a molecular weight of 831.98 g/mol. Its IUPAC name is 3-[4-[1-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[1-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 146485099
• Molecular Formula: C44H53N11O6
• Molecular Weight: 831.98 g/mol
• Exact Mass: 831.42
• IUPAC Name: 3-[4-[1-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: CN1CCN(C2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCN(C[C@@H]6CCCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)n3)C2)C1=O
• InChI: InChI=1S/C44H53N11O6/c1-50-20-21-54(44(50)61)32-5-3-17-53(26-32)36-23-46-38(39(45)57)40(48-36)47-30-8-6-28(7-9-30)29-14-18-51(19-15-29)24-27-4-2-16-52(25-27)31-10-11-33-34(22-31)43(60)55(42(33)59)35-12-13-37(56)49-41(35)58/h6-11,22-23,27,29,32,35H,2-5,12-21,24-26H2,1H3,(H2,45,57)(H,47,48)(H,49,56,58)/t27-,32?,35?/m0/s1
• InChIKey: IXYPRIFGLLORAD-APGGMSLBSA-N
• XLogP: 3.15
• TPSA: 197.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.98
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
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 3-[4-[1-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-[1-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 146485099) is 3-[4-[1-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-[1-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[1-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is CN1CCN(C2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCN(C[C@@H]6CCCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)n3)C2)C1=O.

What is the InChIKey of 3-[4-[1-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is IXYPRIFGLLORAD-APGGMSLBSA-N. The full InChI is InChI=1S/C44H53N11O6/c1-50-20-21-54(44(50)61)32-5-3-17-53(26-32)36-23-46-38(39(45)57)40(48-36)47-30-8-6-28(7-9-30)29-14-18-51(19-15-29)24-27-4-2-16-52(25-27)31-10-11-33-34(22-31)43(60)55(42(33)59)35-12-13-37(56)49-41(35)58/h6-11,22-23,27,29,32,35H,2-5,12-21,24-26H2,1H3,(H2,45,57)(H,47,48)(H,49,56,58)/t27-,32?,35?/m0/s1.

What are the key properties of 3-[4-[1-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

3-[4-[1-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 831.98 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-3-yl]methyl]piperidin-4-yl]anilino]-5-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 146485099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).