2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide

C38H43N9O5 — CID 172504551

About 2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide

2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide (PubChem CID 172504551) has the molecular formula C38H43N9O5 and a molecular weight of 705.82 g/mol. Its IUPAC name is 2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]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-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
• PubChem CID: 172504551
• Molecular Formula: C38H43N9O5
• Molecular Weight: 705.82 g/mol
• Exact Mass: 705.34
• IUPAC Name: 2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
• SMILES: COc1cc2nn(C3CCC(CN4CCN(c5ccc(C6CCC(=O)NC6=O)c(OC)c5)CC4)CC3)cc2cc1C(=O)Nc1cnc2cccnn12
• InChI: InChI=1S/C38H43N9O5/c1-51-32-19-27(9-10-28(32)29-11-12-36(48)42-37(29)49)45-16-14-44(15-17-45)22-24-5-7-26(8-6-24)46-23-25-18-30(33(52-2)20-31(25)43-46)38(50)41-35-21-39-34-4-3-13-40-47(34)35/h3-4,9-10,13,18-21,23-24,26,29H,5-8,11-12,14-17,22H2,1-2H3,(H,41,50)(H,42,48,49)
• InChIKey: QICACVKTICRVCN-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 148.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.82
LogP ≤ 5	4.42
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 2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]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-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide (CID 172504551) is 2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]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-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]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-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide is COc1cc2nn(C3CCC(CN4CCN(c5ccc(C6CCC(=O)NC6=O)c(OC)c5)CC4)CC3)cc2cc1C(=O)Nc1cnc2cccnn12.

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

The InChIKey is QICACVKTICRVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N9O5/c1-51-32-19-27(9-10-28(32)29-11-12-36(48)42-37(29)49)45-16-14-44(15-17-45)22-24-5-7-26(8-6-24)46-23-25-18-30(33(52-2)20-31(25)43-46)38(50)41-35-21-39-34-4-3-13-40-47(34)35/h3-4,9-10,13,18-21,23-24,26,29H,5-8,11-12,14-17,22H2,1-2H3,(H,41,50)(H,42,48,49).

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

2-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide has a molecular weight of 705.82 g/mol, XLogP of 4.42, 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-(2,6-dioxopiperidin-3-yl)-3-methoxyphenyl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide is sourced from PubChem (CID 172504551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).