3-chloro-5-[5-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexa-1,5-dien-1-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile

C41H44ClN9O4S — CID 164764667

About 3-chloro-5-[5-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexa-1,5-dien-1-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile

3-chloro-5-[5-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexa-1,5-dien-1-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile (PubChem CID 164764667) has the molecular formula C41H44ClN9O4S and a molecular weight of 794.38 g/mol. Its IUPAC name is 3-chloro-5-[5-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexa-1,5-dien-1-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[5-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexa-1,5-dien-1-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
• PubChem CID: 164764667
• Molecular Formula: C41H44ClN9O4S
• Molecular Weight: 794.38 g/mol
• Exact Mass: 793.29
• IUPAC Name: 3-chloro-5-[5-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexa-1,5-dien-1-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
• SMILES: N#Cc1ncc(N2C(=O)C3(CCC3)N(C3=CCC(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)C=C3)C2=S)cc1Cl
• InChI: InChI=1S/C41H44ClN9O4S/c42-33-21-31(23-44-34(33)22-43)50-39(55)41(12-1-13-41)51(40(50)56)29-6-4-28(5-7-29)47-14-10-26(11-15-47)24-46-16-18-48(19-17-46)30-3-2-27-25-49(38(54)32(27)20-30)35-8-9-36(52)45-37(35)53/h2-4,6-7,20-21,23,26,28,35H,1,5,8-19,24-25H2,(H,45,52,53)
• InChIKey: XJTAPBGTHGOOCK-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 136.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	794.38
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', '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-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexa-1,5-dien-1-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?

The IUPAC name of 3-chloro-5-[5-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexa-1,5-dien-1-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile (CID 164764667) is 3-chloro-5-[5-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexa-1,5-dien-1-yl]-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-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexa-1,5-dien-1-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?

The canonical SMILES for 3-chloro-5-[5-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexa-1,5-dien-1-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile is N#Cc1ncc(N2C(=O)C3(CCC3)N(C3=CCC(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)C=C3)C2=S)cc1Cl.

What is the InChIKey of 3-chloro-5-[5-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexa-1,5-dien-1-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?

The InChIKey is XJTAPBGTHGOOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClN9O4S/c42-33-21-31(23-44-34(33)22-43)50-39(55)41(12-1-13-41)51(40(50)56)29-6-4-28(5-7-29)47-14-10-26(11-15-47)24-46-16-18-48(19-17-46)30-3-2-27-25-49(38(54)32(27)20-30)35-8-9-36(52)45-37(35)53/h2-4,6-7,20-21,23,26,28,35H,1,5,8-19,24-25H2,(H,45,52,53).

What are the key properties of 3-chloro-5-[5-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexa-1,5-dien-1-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile?

3-chloro-5-[5-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexa-1,5-dien-1-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile has a molecular weight of 794.38 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[5-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]cyclohexa-1,5-dien-1-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 164764667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).