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

C40H45N11O4 — CID 172504619

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

2-[4-[[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]ethyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide (PubChem CID 172504619) has the molecular formula C40H45N11O4 and a molecular weight of 743.87 g/mol. Its IUPAC name is 2-[4-[[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]ethyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]ethyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
• PubChem CID: 172504619
• Molecular Formula: C40H45N11O4
• Molecular Weight: 743.87 g/mol
• Exact Mass: 743.37
• IUPAC Name: 2-[4-[[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]ethyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
• SMILES: COc1cc2nn(C3CCC(CN4CCN(CCn5ccc6c(N7CCC(=O)NC7=O)cccc65)CC4)CC3)cc2cc1C(=O)Nc1cnc2cccnn12
• InChI: InChI=1S/C40H45N11O4/c1-55-35-23-32-28(22-31(35)39(53)43-37-24-41-36-6-3-13-42-51(36)37)26-50(45-32)29-9-7-27(8-10-29)25-47-18-16-46(17-19-47)20-21-48-14-11-30-33(48)4-2-5-34(30)49-15-12-38(52)44-40(49)54/h2-6,11,13-14,22-24,26-27,29H,7-10,12,15-21,25H2,1H3,(H,43,53)(H,44,52,54)
• InChIKey: HQCLIDQEEIOYKI-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 147.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.87
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]ethyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide (CID 172504619) is 2-[4-[[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]ethyl]piperazin-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-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]ethyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?

The canonical SMILES for 2-[4-[[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]ethyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide is COc1cc2nn(C3CCC(CN4CCN(CCn5ccc6c(N7CCC(=O)NC7=O)cccc65)CC4)CC3)cc2cc1C(=O)Nc1cnc2cccnn12.

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

The InChIKey is HQCLIDQEEIOYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N11O4/c1-55-35-23-32-28(22-31(35)39(53)43-37-24-41-36-6-3-13-42-51(36)37)26-50(45-32)29-9-7-27(8-10-29)25-47-18-16-46(17-19-47)20-21-48-14-11-30-33(48)4-2-5-34(30)49-15-12-38(52)44-40(49)54/h2-6,11,13-14,22-24,26-27,29H,7-10,12,15-21,25H2,1H3,(H,43,53)(H,44,52,54).

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

2-[4-[[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]ethyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide has a molecular weight of 743.87 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]ethyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide is sourced from PubChem (CID 172504619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).