2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide

C39H41N11O4 — CID 172504569

About 2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide

2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide (PubChem CID 172504569) has the molecular formula C39H41N11O4 and a molecular weight of 727.83 g/mol. Its IUPAC name is 2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
• PubChem CID: 172504569
• Molecular Formula: C39H41N11O4
• Molecular Weight: 727.83 g/mol
• Exact Mass: 727.33
• IUPAC Name: 2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
• SMILES: COc1cc2nn(C3CCC(CN4CCN(c5cccc6c(N7CCC(=O)NC7=O)cncc56)CC4)CC3)cc2cc1C(=O)Nc1cnc2cccnn12
• InChI: InChI=1S/C39H41N11O4/c1-54-34-19-31-26(18-29(34)38(52)43-36-22-41-35-6-3-12-42-50(35)36)24-49(45-31)27-9-7-25(8-10-27)23-46-14-16-47(17-15-46)32-5-2-4-28-30(32)20-40-21-33(28)48-13-11-37(51)44-39(48)53/h2-6,12,18-22,24-25,27H,7-11,13-17,23H2,1H3,(H,43,52)(H,44,51,53)
• InChIKey: PZHGTFNHFQZSBL-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 155.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.83
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?

The IUPAC name of 2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide (CID 172504569) is 2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]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-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?

The canonical SMILES for 2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide is COc1cc2nn(C3CCC(CN4CCN(c5cccc6c(N7CCC(=O)NC7=O)cncc56)CC4)CC3)cc2cc1C(=O)Nc1cnc2cccnn12.

What is the InChIKey of 2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?

The InChIKey is PZHGTFNHFQZSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N11O4/c1-54-34-19-31-26(18-29(34)38(52)43-36-22-41-35-6-3-12-42-50(35)36)24-49(45-31)27-9-7-25(8-10-27)23-46-14-16-47(17-15-46)32-5-2-4-28-30(32)20-40-21-33(28)48-13-11-37(51)44-39(48)53/h2-6,12,18-22,24-25,27H,7-11,13-17,23H2,1H3,(H,43,52)(H,44,51,53).

What are the key properties of 2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?

2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide has a molecular weight of 727.83 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide is sourced from PubChem (CID 172504569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).