6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide

C38H40N10O4 — CID 170379312

About 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide

6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide (PubChem CID 170379312) has the molecular formula C38H40N10O4 and a molecular weight of 700.80 g/mol. Its IUPAC name is 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide
• PubChem CID: 170379312
• Molecular Formula: C38H40N10O4
• Molecular Weight: 700.80 g/mol
• Exact Mass: 700.32
• IUPAC Name: 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCN(CC4CCC(n5cc6cc(NC(=O)c7cccc(C#N)n7)ccc6n5)CC4)CC3)c21
• InChI: InChI=1S/C38H40N10O4/c1-44-35-31(6-3-7-32(35)48(38(44)52)33-14-15-34(49)42-37(33)51)46-18-16-45(17-19-46)22-24-8-11-28(12-9-24)47-23-25-20-26(10-13-29(25)43-47)41-36(50)30-5-2-4-27(21-39)40-30/h2-7,10,13,20,23-24,28,33H,8-9,11-12,14-19,22H2,1H3,(H,41,50)(H,42,49,51)
• InChIKey: XJNWRJZACSXENJ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 163.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.80
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
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 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide?

The IUPAC name of 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide (CID 170379312) is 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide.

What is the SMILES notation for 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide?

The canonical SMILES for 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCN(CC4CCC(n5cc6cc(NC(=O)c7cccc(C#N)n7)ccc6n5)CC4)CC3)c21.

What is the InChIKey of 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide?

The InChIKey is XJNWRJZACSXENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N10O4/c1-44-35-31(6-3-7-32(35)48(38(44)52)33-14-15-34(49)42-37(33)51)46-18-16-45(17-19-46)22-24-8-11-28(12-9-24)47-23-25-20-26(10-13-29(25)43-47)41-36(50)30-5-2-4-27(21-39)40-30/h2-7,10,13,20,23-24,28,33H,8-9,11-12,14-19,22H2,1H3,(H,41,50)(H,42,49,51).

What are the key properties of 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide?

6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide has a molecular weight of 700.80 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyano-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]indazol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 170379312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).