3-[[4-[1-[[1-[5-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]methyl]-5-piperidin-1-ylpyrazine-2-carboxamide

C39H51N9O3 — CID 159982645

About 3-[[4-[1-[[1-[5-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]methyl]-5-piperidin-1-ylpyrazine-2-carboxamide

3-[[4-[1-[[1-[5-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]methyl]-5-piperidin-1-ylpyrazine-2-carboxamide (PubChem CID 159982645) has the molecular formula C39H51N9O3 and a molecular weight of 693.90 g/mol. Its IUPAC name is 3-[[4-[1-[[1-[5-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]methyl]-5-piperidin-1-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[1-[[1-[5-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]methyl]-5-piperidin-1-ylpyrazine-2-carboxamide
• PubChem CID: 159982645
• Molecular Formula: C39H51N9O3
• Molecular Weight: 693.90 g/mol
• Exact Mass: 693.41
• IUPAC Name: 3-[[4-[1-[[1-[5-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]methyl]-5-piperidin-1-ylpyrazine-2-carboxamide
• SMILES: CN(c1ccc(N2CCC(CN3CCC(c4ccc(Cc5nc(N6CCCCC6)cnc5C(N)=O)cc4)CC3)CC2)nc1)C1CCC(=O)NC1=O
• InChI: InChI=1S/C39H51N9O3/c1-45(33-10-12-36(49)44-39(33)51)31-9-11-34(41-24-31)48-21-13-28(14-22-48)26-46-19-15-30(16-20-46)29-7-5-27(6-8-29)23-32-37(38(40)50)42-25-35(43-32)47-17-3-2-4-18-47/h5-9,11,24-25,28,30,33H,2-4,10,12-23,26H2,1H3,(H2,40,50)(H,44,49,51)
• InChIKey: OFYUPOSVCHHFPB-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 140.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.90
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[[1-[5-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]methyl]-5-piperidin-1-ylpyrazine-2-carboxamide?

The IUPAC name of 3-[[4-[1-[[1-[5-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]methyl]-5-piperidin-1-ylpyrazine-2-carboxamide (CID 159982645) is 3-[[4-[1-[[1-[5-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]methyl]-5-piperidin-1-ylpyrazine-2-carboxamide.

What is the SMILES notation for 3-[[4-[1-[[1-[5-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]methyl]-5-piperidin-1-ylpyrazine-2-carboxamide?

The canonical SMILES for 3-[[4-[1-[[1-[5-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]methyl]-5-piperidin-1-ylpyrazine-2-carboxamide is CN(c1ccc(N2CCC(CN3CCC(c4ccc(Cc5nc(N6CCCCC6)cnc5C(N)=O)cc4)CC3)CC2)nc1)C1CCC(=O)NC1=O.

What is the InChIKey of 3-[[4-[1-[[1-[5-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]methyl]-5-piperidin-1-ylpyrazine-2-carboxamide?

The InChIKey is OFYUPOSVCHHFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N9O3/c1-45(33-10-12-36(49)44-39(33)51)31-9-11-34(41-24-31)48-21-13-28(14-22-48)26-46-19-15-30(16-20-46)29-7-5-27(6-8-29)23-32-37(38(40)50)42-25-35(43-32)47-17-3-2-4-18-47/h5-9,11,24-25,28,30,33H,2-4,10,12-23,26H2,1H3,(H2,40,50)(H,44,49,51).

What are the key properties of 3-[[4-[1-[[1-[5-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]methyl]-5-piperidin-1-ylpyrazine-2-carboxamide?

3-[[4-[1-[[1-[5-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]methyl]-5-piperidin-1-ylpyrazine-2-carboxamide has a molecular weight of 693.90 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[[1-[5-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]methyl]-5-piperidin-1-ylpyrazine-2-carboxamide is sourced from PubChem (CID 159982645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).