7-[5-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2,8-diazaspiro[3.5]nonan-8-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C37H31N11O5S — CID 156837066

About 7-[5-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2,8-diazaspiro[3.5]nonan-8-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2,8-diazaspiro[3.5]nonan-8-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 156837066) has the molecular formula C37H31N11O5S and a molecular weight of 741.79 g/mol. Its IUPAC name is 7-[5-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2,8-diazaspiro[3.5]nonan-8-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[5-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2,8-diazaspiro[3.5]nonan-8-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 156837066
• Molecular Formula: C37H31N11O5S
• Molecular Weight: 741.79 g/mol
• Exact Mass: 741.22
• IUPAC Name: 7-[5-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2,8-diazaspiro[3.5]nonan-8-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCCC3(CN(C(=O)c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)C2)s1
• InChI: InChI=1S/C37H31N11O5S/c1-39-26-13-27(28-6-4-22-11-20(14-38)15-41-48(22)28)40-16-25(26)32-43-44-36(54-32)45-10-2-9-37(17-45)18-46(19-37)33(51)21-3-5-23-24(12-21)35(53)47(34(23)52)29-7-8-30(49)42-31(29)50/h3-6,11-13,15-16,29H,2,7-10,17-19H2,1H3,(H,39,40)(H,42,49,50)
• InChIKey: CEBVTYWWRBVWEH-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 198.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.79
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2,8-diazaspiro[3.5]nonan-8-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 7-[5-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2,8-diazaspiro[3.5]nonan-8-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 156837066) is 7-[5-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2,8-diazaspiro[3.5]nonan-8-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 7-[5-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2,8-diazaspiro[3.5]nonan-8-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 7-[5-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2,8-diazaspiro[3.5]nonan-8-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCCC3(CN(C(=O)c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)C2)s1.

What is the InChIKey of 7-[5-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2,8-diazaspiro[3.5]nonan-8-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is CEBVTYWWRBVWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N11O5S/c1-39-26-13-27(28-6-4-22-11-20(14-38)15-41-48(22)28)40-16-25(26)32-43-44-36(54-32)45-10-2-9-37(17-45)18-46(19-37)33(51)21-3-5-23-24(12-21)35(53)47(34(23)52)29-7-8-30(49)42-31(29)50/h3-6,11-13,15-16,29H,2,7-10,17-19H2,1H3,(H,39,40)(H,42,49,50).

What are the key properties of 7-[5-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2,8-diazaspiro[3.5]nonan-8-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

7-[5-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2,8-diazaspiro[3.5]nonan-8-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 741.79 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2,8-diazaspiro[3.5]nonan-8-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 156837066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).