3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

C42H50N12O6 — CID 156551109

About 3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 156551109) has the molecular formula C42H50N12O6 and a molecular weight of 818.94 g/mol. Its IUPAC name is 3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 156551109
• Molecular Formula: C42H50N12O6
• Molecular Weight: 818.94 g/mol
• Exact Mass: 818.40
• IUPAC Name: 3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]-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(Nc4ccc(C5CCN(C[C@H]6CCN(c7ccc8c(c7)C(=O)N([C@@H]7CCC(=O)NC7=O)C8=O)C6)CC5)nc4)n3)C2)C1=O
• InChI: InChI=1S/C42H50N12O6/c1-49-17-18-53(42(49)60)29-3-2-13-52(24-29)34-21-45-36(37(43)56)38(47-34)46-27-4-7-32(44-20-27)26-11-14-50(15-12-26)22-25-10-16-51(23-25)28-5-6-30-31(19-28)41(59)54(40(30)58)33-8-9-35(55)48-39(33)57/h4-7,19-21,25-26,29,33H,2-3,8-18,22-24H2,1H3,(H2,43,56)(H,46,47)(H,48,55,57)/t25-,29-,33-/m1/s1
• InChIKey: FMGIOMVADBAONN-AJSJLVFWSA-N
• XLogP: 2.16
• TPSA: 210.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.94
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 156551109) is 3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

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

The canonical SMILES for 3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]-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(Nc4ccc(C5CCN(C[C@H]6CCN(c7ccc8c(c7)C(=O)N([C@@H]7CCC(=O)NC7=O)C8=O)C6)CC5)nc4)n3)C2)C1=O.

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

The InChIKey is FMGIOMVADBAONN-AJSJLVFWSA-N. The full InChI is InChI=1S/C42H50N12O6/c1-49-17-18-53(42(49)60)29-3-2-13-52(24-29)34-21-45-36(37(43)56)38(47-34)46-27-4-7-32(44-20-27)26-11-14-50(15-12-26)22-25-10-16-51(23-25)28-5-6-30-31(19-28)41(59)54(40(30)58)33-8-9-35(55)48-39(33)57/h4-7,19-21,25-26,29,33H,2-3,8-18,22-24H2,1H3,(H2,43,56)(H,46,47)(H,48,55,57)/t25-,29-,33-/m1/s1.

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

3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 818.94 g/mol, XLogP of 2.16, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[1-[[(3R)-1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]-3-pyridinyl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 156551109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).