7-[5-[5-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]ethylamino]cyclohexyl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C43H45N11O3S — CID 156836378

About 7-[5-[5-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]ethylamino]cyclohexyl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[5-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]ethylamino]cyclohexyl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 156836378) has the molecular formula C43H45N11O3S and a molecular weight of 795.97 g/mol. Its IUPAC name is 7-[5-[5-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]ethylamino]cyclohexyl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[5-[5-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]ethylamino]cyclohexyl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 156836378
• Molecular Formula: C43H45N11O3S
• Molecular Weight: 795.97 g/mol
• Exact Mass: 795.34
• IUPAC Name: 7-[5-[5-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]ethylamino]cyclohexyl]-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(C2CCC(NCCC3CCN(c4ccc5c(=O)n(C6CCC(=O)NC6=O)ccc5c4)CC3)CC2)s1
• InChI: InChI=1S/C43H45N11O3S/c1-45-35-22-36(37-9-7-32-20-27(23-44)24-48-54(32)37)47-25-34(35)42-51-50-41(58-42)28-2-4-30(5-3-28)46-16-12-26-13-17-52(18-14-26)31-6-8-33-29(21-31)15-19-53(43(33)57)38-10-11-39(55)49-40(38)56/h6-9,15,19-22,24-26,28,30,38,46H,2-5,10-14,16-18H2,1H3,(H,45,47)(H,49,55,56)
• InChIKey: CWILDLUCYXPCAJ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 175.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.97
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
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-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]ethylamino]cyclohexyl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 7-[5-[5-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]ethylamino]cyclohexyl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 156836378) is 7-[5-[5-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]ethylamino]cyclohexyl]-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-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]ethylamino]cyclohexyl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 7-[5-[5-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]ethylamino]cyclohexyl]-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(C2CCC(NCCC3CCN(c4ccc5c(=O)n(C6CCC(=O)NC6=O)ccc5c4)CC3)CC2)s1.

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

The InChIKey is CWILDLUCYXPCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N11O3S/c1-45-35-22-36(37-9-7-32-20-27(23-44)24-48-54(32)37)47-25-34(35)42-51-50-41(58-42)28-2-4-30(5-3-28)46-16-12-26-13-17-52(18-14-26)31-6-8-33-29(21-31)15-19-53(43(33)57)38-10-11-39(55)49-40(38)56/h6-9,15,19-22,24-26,28,30,38,46H,2-5,10-14,16-18H2,1H3,(H,45,47)(H,49,55,56).

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

7-[5-[5-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]ethylamino]cyclohexyl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 795.97 g/mol, XLogP of 6.04, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[5-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-6-yl]piperidin-4-yl]ethylamino]cyclohexyl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 156836378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).