2-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide

C44H51N11O4 — CID 172504571

About 2-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide

2-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide (PubChem CID 172504571) has the molecular formula C44H51N11O4 and a molecular weight of 797.97 g/mol. Its IUPAC name is 2-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
• PubChem CID: 172504571
• Molecular Formula: C44H51N11O4
• Molecular Weight: 797.97 g/mol
• Exact Mass: 797.41
• IUPAC Name: 2-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
• SMILES: COc1cc2nn(C3CCC(CN4CCC(N5CCC(n6ccc7c(N8CCC(=O)NC8=O)cccc76)CC5)CC4)CC3)cc2cc1C(=O)Nc1cnc2cccnn12
• InChI: InChI=1S/C44H51N11O4/c1-59-39-25-36-30(24-35(39)43(57)47-41-26-45-40-6-3-17-46-55(40)41)28-54(49-36)33-9-7-29(8-10-33)27-50-18-11-31(12-19-50)51-20-13-32(14-21-51)52-22-15-34-37(52)4-2-5-38(34)53-23-16-42(56)48-44(53)58/h2-6,15,17,22,24-26,28-29,31-33H,7-14,16,18-21,23,27H2,1H3,(H,47,57)(H,48,56,58)
• InChIKey: HBBBIVJNDLRRBY-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 147.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.97
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?

The IUPAC name of 2-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide (CID 172504571) is 2-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide.

What is the SMILES notation for 2-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?

The canonical SMILES for 2-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide is COc1cc2nn(C3CCC(CN4CCC(N5CCC(n6ccc7c(N8CCC(=O)NC8=O)cccc76)CC5)CC4)CC3)cc2cc1C(=O)Nc1cnc2cccnn12.

What is the InChIKey of 2-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?

The InChIKey is HBBBIVJNDLRRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N11O4/c1-59-39-25-36-30(24-35(39)43(57)47-41-26-45-40-6-3-17-46-55(40)41)28-54(49-36)33-9-7-29(8-10-33)27-50-18-11-31(12-19-50)51-20-13-32(14-21-51)52-22-15-34-37(52)4-2-5-38(34)53-23-16-42(56)48-44(53)58/h2-6,15,17,22,24-26,28-29,31-33H,7-14,16,18-21,23,27H2,1H3,(H,47,57)(H,48,56,58).

What are the key properties of 2-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?

2-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide has a molecular weight of 797.97 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide is sourced from PubChem (CID 172504571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).