2-(2,6-dioxopiperidin-3-yl)-5-[[4-[1-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]isoindole-1,3-dione

C40H38N12O5S — CID 168726935

About 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[1-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[[4-[1-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 168726935) has the molecular formula C40H38N12O5S and a molecular weight of 798.89 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[1-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[1-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]isoindole-1,3-dione
• PubChem CID: 168726935
• Molecular Formula: C40H38N12O5S
• Molecular Weight: 798.89 g/mol
• Exact Mass: 798.28
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[1-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]isoindole-1,3-dione
• SMILES: [C-]#[N+]c1cnn2c(-c3cc(NC)c(-c4nnc(N5CCC(C(=O)N6CCN(Cc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)s4)cn3)ccc2c1
• InChI: InChI=1S/C40H38N12O5S/c1-41-25-18-26-4-6-32(52(26)44-20-25)31-19-30(42-2)29(21-43-31)36-46-47-40(58-36)50-11-9-24(10-12-50)37(55)49-15-13-48(14-16-49)22-23-3-5-27-28(17-23)39(57)51(38(27)56)33-7-8-34(53)45-35(33)54/h3-6,17-21,24,33H,7-16,22H2,2H3,(H,42,43)(H,45,53,54)
• InChIKey: VKZODLGNZWDGGU-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 182.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.89
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[1-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[1-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]isoindole-1,3-dione (CID 168726935) is 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[1-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[1-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[1-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]isoindole-1,3-dione is [C-]#[N+]c1cnn2c(-c3cc(NC)c(-c4nnc(N5CCC(C(=O)N6CCN(Cc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)s4)cn3)ccc2c1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[1-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]isoindole-1,3-dione?

The InChIKey is VKZODLGNZWDGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N12O5S/c1-41-25-18-26-4-6-32(52(26)44-20-25)31-19-30(42-2)29(21-43-31)36-46-47-40(58-36)50-11-9-24(10-12-50)37(55)49-15-13-48(14-16-49)22-23-3-5-27-28(17-23)39(57)51(38(27)56)33-7-8-34(53)45-35(33)54/h3-6,17-21,24,33H,7-16,22H2,2H3,(H,42,43)(H,45,53,54).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[1-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[[4-[1-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 798.89 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[1-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 168726935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).