3-[[6-[1-[[(3R)-1-[2-[(3R)-6-methylidene-2-oxopiperidin-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

C43H52N12O5 — CID 170018075

About 3-[[6-[1-[[(3R)-1-[2-[(3R)-6-methylidene-2-oxopiperidin-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)-6-methylidene-2-oxopiperidin-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 170018075) has the molecular formula C43H52N12O5 and a molecular weight of 816.97 g/mol. Its IUPAC name is 3-[[6-[1-[[(3R)-1-[2-[(3R)-6-methylidene-2-oxopiperidin-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)-6-methylidene-2-oxopiperidin-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: 170018075
• Molecular Formula: C43H52N12O5
• Molecular Weight: 816.97 g/mol
• Exact Mass: 816.42
• IUPAC Name: 3-[[6-[1-[[(3R)-1-[2-[(3R)-6-methylidene-2-oxopiperidin-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: C=C1CC[C@@H](N2C(=O)c3ccc(N4CC[C@H](CN5CCC(c6ccc(Nc7nc(N8CCC[C@@H](N9CCN(C)C9=O)C8)cnc7C(N)=O)cn6)CC5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C43H52N12O5/c1-26-5-10-35(40(57)47-26)55-41(58)32-8-7-30(20-33(32)42(55)59)52-17-11-27(24-52)23-51-15-12-28(13-16-51)34-9-6-29(21-45-34)48-39-37(38(44)56)46-22-36(49-39)53-14-3-4-31(25-53)54-19-18-50(2)43(54)60/h6-9,20-22,27-28,31,35H,1,3-5,10-19,23-25H2,2H3,(H2,44,56)(H,47,57)(H,48,49)/t27-,31-,35-/m1/s1
• InChIKey: QRNVJIBIUNVINQ-NUMAFVGSSA-N
• XLogP: 3.14
• TPSA: 193.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.97
LogP ≤ 5	3.14
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-[[6-[1-[[(3R)-1-[2-[(3R)-6-methylidene-2-oxopiperidin-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)-6-methylidene-2-oxopiperidin-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 170018075) is 3-[[6-[1-[[(3R)-1-[2-[(3R)-6-methylidene-2-oxopiperidin-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)-6-methylidene-2-oxopiperidin-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)-6-methylidene-2-oxopiperidin-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 C=C1CC[C@@H](N2C(=O)c3ccc(N4CC[C@H](CN5CCC(c6ccc(Nc7nc(N8CCC[C@@H](N9CCN(C)C9=O)C8)cnc7C(N)=O)cn6)CC5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[[6-[1-[[(3R)-1-[2-[(3R)-6-methylidene-2-oxopiperidin-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 QRNVJIBIUNVINQ-NUMAFVGSSA-N. The full InChI is InChI=1S/C43H52N12O5/c1-26-5-10-35(40(57)47-26)55-41(58)32-8-7-30(20-33(32)42(55)59)52-17-11-27(24-52)23-51-15-12-28(13-16-51)34-9-6-29(21-45-34)48-39-37(38(44)56)46-22-36(49-39)53-14-3-4-31(25-53)54-19-18-50(2)43(54)60/h6-9,20-22,27-28,31,35H,1,3-5,10-19,23-25H2,2H3,(H2,44,56)(H,47,57)(H,48,49)/t27-,31-,35-/m1/s1.

What are the key properties of 3-[[6-[1-[[(3R)-1-[2-[(3R)-6-methylidene-2-oxopiperidin-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)-6-methylidene-2-oxopiperidin-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 816.97 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[1-[[(3R)-1-[2-[(3R)-6-methylidene-2-oxopiperidin-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 170018075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).