3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile

C43H41ClFN7O6S — CID 165101546

About 3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile

3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile (PubChem CID 165101546) has the molecular formula C43H41ClFN7O6S and a molecular weight of 838.36 g/mol. Its IUPAC name is 3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
• PubChem CID: 165101546
• Molecular Formula: C43H41ClFN7O6S
• Molecular Weight: 838.36 g/mol
• Exact Mass: 837.25
• IUPAC Name: 3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
• SMILES: N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)CC6=O)C7=O)CC5)CC4)c(F)c3)C2=S)cc1Cl
• InChI: InChI=1S/C43H41ClFN7O6S/c44-33-19-28(23-47-35(33)22-46)50-41(57)43(12-1-13-43)52(42(50)59)27-3-7-38(34(45)20-27)58-30-10-14-48(15-11-30)24-25-8-16-49(17-9-25)26-2-5-31-32(18-26)40(56)51(39(31)55)36-6-4-29(53)21-37(36)54/h2-3,5,7,18-20,23,25,30,36H,1,4,6,8-17,21,24H2
• InChIKey: LGMLAYNWBHFMNJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 147.46 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.36
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?

The IUPAC name of 3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile (CID 165101546) is 3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?

The canonical SMILES for 3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile is N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)CC6=O)C7=O)CC5)CC4)c(F)c3)C2=S)cc1Cl.

What is the InChIKey of 3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?

The InChIKey is LGMLAYNWBHFMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41ClFN7O6S/c44-33-19-28(23-47-35(33)22-46)50-41(57)43(12-1-13-43)52(42(50)59)27-3-7-38(34(45)20-27)58-30-10-14-48(15-11-30)24-25-8-16-49(17-9-25)26-2-5-31-32(18-26)40(56)51(39(31)55)36-6-4-29(53)21-37(36)54/h2-3,5,7,18-20,23,25,30,36H,1,4,6,8-17,21,24H2.

What are the key properties of 3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?

3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile has a molecular weight of 838.36 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[5-[4-[1-[[1-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxy-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 165101546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).