N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide

C42H44N12O4 — CID 177209086

About N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide

N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide (PubChem CID 177209086) has the molecular formula C42H44N12O4 and a molecular weight of 780.89 g/mol. Its IUPAC name is N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide
• PubChem CID: 177209086
• Molecular Formula: C42H44N12O4
• Molecular Weight: 780.89 g/mol
• Exact Mass: 780.36
• IUPAC Name: N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide
• SMILES: Cn1cc(-c2cc3nn(C4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)cc3cc2NC(=O)c2ccc3nccn3n2)cn1
• InChI: InChI=1S/C42H44N12O4/c1-49-23-29(21-44-49)32-20-35-28(18-36(32)45-40(56)34-4-6-38-43-12-17-53(38)47-34)25-54(48-35)30-10-13-50(14-11-30)22-26-8-15-51(16-9-26)31-3-2-27-24-52(42(58)33(27)19-31)37-5-7-39(55)46-41(37)57/h2-4,6,12,17-21,23,25-26,30,37H,5,7-11,13-16,22,24H2,1H3,(H,45,56)(H,46,55,57)
• InChIKey: JTKDOTKOMCALMT-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 167.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.89
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide?

The IUPAC name of N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide (CID 177209086) is N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide.

What is the SMILES notation for N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide?

The canonical SMILES for N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide is Cn1cc(-c2cc3nn(C4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)cc3cc2NC(=O)c2ccc3nccn3n2)cn1.

What is the InChIKey of N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide?

The InChIKey is JTKDOTKOMCALMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N12O4/c1-49-23-29(21-44-49)32-20-35-28(18-36(32)45-40(56)34-4-6-38-43-12-17-53(38)47-34)25-54(48-35)30-10-13-50(14-11-30)22-26-8-15-51(16-9-26)31-3-2-27-24-52(42(58)33(27)19-31)37-5-7-39(55)46-41(37)57/h2-4,6,12,17-21,23,25-26,30,37H,5,7-11,13-16,22,24H2,1H3,(H,45,56)(H,46,55,57).

What are the key properties of N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide?

N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide has a molecular weight of 780.89 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-6-(1-methylpyrazol-4-yl)indazol-5-yl]imidazo[1,2-b]pyridazine-6-carboxamide is sourced from PubChem (CID 177209086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).