3-[4-[1-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide;molecular hydrogen

C44H56N10O7 — CID 167705974

About 3-[4-[1-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide;molecular hydrogen

3-[4-[1-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide;molecular hydrogen (PubChem CID 167705974) has the molecular formula C44H56N10O7 and a molecular weight of 837.00 g/mol. Its IUPAC name is 3-[4-[1-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide;molecular hydrogen
• PubChem CID: 167705974
• Molecular Formula: C44H56N10O7
• Molecular Weight: 837.00 g/mol
• Exact Mass: 836.43
• IUPAC Name: 3-[4-[1-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide;molecular hydrogen
• SMILES: CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5(C)CCN(CCOCCCc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)n3)C2)C1=O.[H][H]
• InChI: InChI=1S/C44H54N10O7.H2/c1-44(29-10-12-30(13-11-29)47-39-37(38(45)56)46-26-34(48-39)52-18-4-8-31(27-52)53-22-21-50(2)43(53)60)16-19-51(20-17-44)23-25-61-24-5-7-28-6-3-9-32-36(28)42(59)54(41(32)58)33-14-15-35(55)49-40(33)57;/h3,6,9-13,26,31,33H,4-5,7-8,14-25,27H2,1-2H3,(H2,45,56)(H,47,48)(H,49,55,57);1H/t31-,33?;/m1./s1
• InChIKey: ZCMNMTORBDQBNE-JNCGOWMPSA-N
• XLogP: 3.31
• TPSA: 203.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.00
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide;molecular hydrogen?

The IUPAC name of 3-[4-[1-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide;molecular hydrogen (CID 167705974) is 3-[4-[1-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for 3-[4-[1-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide;molecular hydrogen?

The canonical SMILES for 3-[4-[1-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide;molecular hydrogen is CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5(C)CCN(CCOCCCc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)n3)C2)C1=O.[H][H].

What is the InChIKey of 3-[4-[1-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide;molecular hydrogen?

The InChIKey is ZCMNMTORBDQBNE-JNCGOWMPSA-N. The full InChI is InChI=1S/C44H54N10O7.H2/c1-44(29-10-12-30(13-11-29)47-39-37(38(45)56)46-26-34(48-39)52-18-4-8-31(27-52)53-22-21-50(2)43(53)60)16-19-51(20-17-44)23-25-61-24-5-7-28-6-3-9-32-36(28)42(59)54(41(32)58)33-14-15-35(55)49-40(33)57;/h3,6,9-13,26,31,33H,4-5,7-8,14-25,27H2,1-2H3,(H2,45,56)(H,47,48)(H,49,55,57);1H/t31-,33?;/m1./s1.

What are the key properties of 3-[4-[1-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide;molecular hydrogen?

3-[4-[1-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide;molecular hydrogen has a molecular weight of 837.00 g/mol, XLogP of 3.31, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethyl]-4-methylpiperidin-4-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 167705974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).