2-methoxy-4-[5-[4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile

C44H46N8O5S — CID 165023948

About 2-methoxy-4-[5-[4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile

2-methoxy-4-[5-[4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile (PubChem CID 165023948) has the molecular formula C44H46N8O5S and a molecular weight of 798.97 g/mol. Its IUPAC name is 2-methoxy-4-[5-[4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-methoxy-4-[5-[4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile
• PubChem CID: 165023948
• Molecular Formula: C44H46N8O5S
• Molecular Weight: 798.97 g/mol
• Exact Mass: 798.33
• IUPAC Name: 2-methoxy-4-[5-[4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile
• SMILES: C=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(c6ccc(N7C(=S)N(c8ccc(C#N)c(OC)c8)C(=O)C78CCC8)cc6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H46N8O5S/c1-28-4-13-37(39(53)46-28)51-40(54)35-12-11-33(24-36(35)41(51)55)49-22-20-47(21-23-49)27-29-14-18-48(19-15-29)31-7-9-32(10-8-31)52-43(58)50(42(56)44(52)16-3-17-44)34-6-5-30(26-45)38(25-34)57-2/h5-12,24-25,29,37H,1,3-4,13-23,27H2,2H3,(H,46,53)
• InChIKey: OVRNADPYBKBJFJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 132.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.97
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 2-methoxy-4-[5-[4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile?

The IUPAC name of 2-methoxy-4-[5-[4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile (CID 165023948) is 2-methoxy-4-[5-[4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile.

What is the SMILES notation for 2-methoxy-4-[5-[4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile?

The canonical SMILES for 2-methoxy-4-[5-[4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile is C=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(c6ccc(N7C(=S)N(c8ccc(C#N)c(OC)c8)C(=O)C78CCC8)cc6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-methoxy-4-[5-[4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile?

The InChIKey is OVRNADPYBKBJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N8O5S/c1-28-4-13-37(39(53)46-28)51-40(54)35-12-11-33(24-36(35)41(51)55)49-22-20-47(21-23-49)27-29-14-18-48(19-15-29)31-7-9-32(10-8-31)52-43(58)50(42(56)44(52)16-3-17-44)34-6-5-30(26-45)38(25-34)57-2/h5-12,24-25,29,37H,1,3-4,13-23,27H2,2H3,(H,46,53).

What are the key properties of 2-methoxy-4-[5-[4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile?

2-methoxy-4-[5-[4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile has a molecular weight of 798.97 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-4-[5-[4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile is sourced from PubChem (CID 165023948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).