3-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(2-piperidin-4-ylethyl)amino]butyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide

C45H58N10O5 — CID 163268612

About 3-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(2-piperidin-4-ylethyl)amino]butyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide

3-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(2-piperidin-4-ylethyl)amino]butyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide (PubChem CID 163268612) has the molecular formula C45H58N10O5 and a molecular weight of 819.02 g/mol. Its IUPAC name is 3-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(2-piperidin-4-ylethyl)amino]butyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(2-piperidin-4-ylethyl)amino]butyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
• PubChem CID: 163268612
• Molecular Formula: C45H58N10O5
• Molecular Weight: 819.02 g/mol
• Exact Mass: 818.46
• IUPAC Name: 3-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(2-piperidin-4-ylethyl)amino]butyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
• SMILES: NC(=O)c1ncc(N2CCCCC2)nc1Nc1ccc(C2CCN(CCCCN(CCC3CCNCC3)c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1
• InChI: InChI=1S/C45H58N10O5/c46-41(57)40-42(50-37(29-48-40)54-24-2-1-3-25-54)49-33-11-9-31(10-12-33)32-18-26-52(27-19-32)22-4-5-23-53(28-17-30-15-20-47-21-16-30)35-8-6-7-34-39(35)45(60)55(44(34)59)36-13-14-38(56)51-43(36)58/h6-12,29-30,32,36,47H,1-5,13-28H2,(H2,46,57)(H,49,50)(H,51,56,58)
• InChIKey: KZRAIJUIIZFAQO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 186.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.02
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(2-piperidin-4-ylethyl)amino]butyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

The IUPAC name of 3-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(2-piperidin-4-ylethyl)amino]butyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide (CID 163268612) is 3-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(2-piperidin-4-ylethyl)amino]butyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(2-piperidin-4-ylethyl)amino]butyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(2-piperidin-4-ylethyl)amino]butyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide is NC(=O)c1ncc(N2CCCCC2)nc1Nc1ccc(C2CCN(CCCCN(CCC3CCNCC3)c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1.

What is the InChIKey of 3-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(2-piperidin-4-ylethyl)amino]butyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

The InChIKey is KZRAIJUIIZFAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N10O5/c46-41(57)40-42(50-37(29-48-40)54-24-2-1-3-25-54)49-33-11-9-31(10-12-33)32-18-26-52(27-19-32)22-4-5-23-53(28-17-30-15-20-47-21-16-30)35-8-6-7-34-39(35)45(60)55(44(34)59)36-13-14-38(56)51-43(36)58/h6-12,29-30,32,36,47H,1-5,13-28H2,(H2,46,57)(H,49,50)(H,51,56,58).

What are the key properties of 3-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(2-piperidin-4-ylethyl)amino]butyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide?

3-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(2-piperidin-4-ylethyl)amino]butyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide has a molecular weight of 819.02 g/mol, XLogP of 4.57, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-(2-piperidin-4-ylethyl)amino]butyl]piperidin-4-yl]anilino]-5-piperidin-1-ylpyrazine-2-carboxamide is sourced from PubChem (CID 163268612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).