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

C41H49N9O7 — CID 159504481

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

3-[[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoylamino]propoxy]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 159504481) has the molecular formula C41H49N9O7 and a molecular weight of 779.90 g/mol. Its IUPAC name is 3-[[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoylamino]propoxy]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoylamino]propoxy]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 159504481
• Molecular Formula: C41H49N9O7
• Molecular Weight: 779.90 g/mol
• Exact Mass: 779.38
• IUPAC Name: 3-[[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoylamino]propoxy]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(OCCCNC(=O)CCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)n3)C2)C1=O
• InChI: InChI=1S/C41H49N9O7/c1-47-19-20-49(41(47)56)28-8-4-18-48(24-28)34-23-44-37(38(42)53)32(45-34)22-26-11-13-29(14-12-26)57-21-5-17-43-35(51)10-3-7-27-6-2-9-30-31(27)25-50(40(30)55)33-15-16-36(52)46-39(33)54/h2,6,9,11-14,23,28,33H,3-5,7-8,10,15-22,24-25H2,1H3,(H2,42,53)(H,43,51)(H,46,52,54)/t28-,33?/m1/s1
• InChIKey: LZUPZYUDKUDATI-TUDONDPESA-N
• XLogP: 2.17
• TPSA: 200.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.90
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3-[[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoylamino]propoxy]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 159504481) is 3-[[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoylamino]propoxy]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-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoylamino]propoxy]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoylamino]propoxy]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(OCCCNC(=O)CCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)n3)C2)C1=O.

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

The InChIKey is LZUPZYUDKUDATI-TUDONDPESA-N. The full InChI is InChI=1S/C41H49N9O7/c1-47-19-20-49(41(47)56)28-8-4-18-48(24-28)34-23-44-37(38(42)53)32(45-34)22-26-11-13-29(14-12-26)57-21-5-17-43-35(51)10-3-7-27-6-2-9-30-31(27)25-50(40(30)55)33-15-16-36(52)46-39(33)54/h2,6,9,11-14,23,28,33H,3-5,7-8,10,15-22,24-25H2,1H3,(H2,42,53)(H,43,51)(H,46,52,54)/t28-,33?/m1/s1.

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

3-[[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoylamino]propoxy]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 779.90 g/mol, XLogP of 2.17, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoylamino]propoxy]phenyl]methyl]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 159504481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).