7-[5-[5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C42H44N12O3S — CID 156837067

About 7-[5-[5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 156837067) has the molecular formula C42H44N12O3S and a molecular weight of 796.96 g/mol. Its IUPAC name is 7-[5-[5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[5-[5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 156837067
• Molecular Formula: C42H44N12O3S
• Molecular Weight: 796.96 g/mol
• Exact Mass: 796.34
• IUPAC Name: 7-[5-[5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCN(CC3CCN(c4ccc5c(=O)n(C6CCC(=O)NC6=O)ccc5c4)CC3)CC2)s1
• InChI: InChI=1S/C42H44N12O3S/c1-26(2)46-34-21-35(36-6-4-31-19-28(22-43)23-45-54(31)36)44-24-33(34)40-48-49-42(58-40)52-17-15-50(16-18-52)25-27-9-12-51(13-10-27)30-3-5-32-29(20-30)11-14-53(41(32)57)37-7-8-38(55)47-39(37)56/h3-6,11,14,19-21,23-24,26-27,37H,7-10,12-13,15-18,25H2,1-2H3,(H,44,46)(H,47,55,56)
• InChIKey: GXPXKMRKCVTTLK-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 169.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.96
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 7-[5-[5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 156837067) is 7-[5-[5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 7-[5-[5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 7-[5-[5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCN(CC3CCN(c4ccc5c(=O)n(C6CCC(=O)NC6=O)ccc5c4)CC3)CC2)s1.

What is the InChIKey of 7-[5-[5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is GXPXKMRKCVTTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N12O3S/c1-26(2)46-34-21-35(36-6-4-31-19-28(22-43)23-45-54(31)36)44-24-33(34)40-48-49-42(58-40)52-17-15-50(16-18-52)25-27-9-12-51(13-10-27)30-3-5-32-29(20-30)11-14-53(41(32)57)37-7-8-38(55)47-39(37)56/h3-6,11,14,19-21,23-24,26-27,37H,7-10,12-13,15-18,25H2,1-2H3,(H,44,46)(H,47,55,56).

What are the key properties of 7-[5-[5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

7-[5-[5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 796.96 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 156837067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).