6-[2-[3-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-3-oxopropyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]hexanamide

C45H58N10O5S — CID 167308486

About 6-[2-[3-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-3-oxopropyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]hexanamide

6-[2-[3-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-3-oxopropyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]hexanamide (PubChem CID 167308486) has the molecular formula C45H58N10O5S and a molecular weight of 851.09 g/mol. Its IUPAC name is 6-[2-[3-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-3-oxopropyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-[2-[3-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-3-oxopropyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]hexanamide
• PubChem CID: 167308486
• Molecular Formula: C45H58N10O5S
• Molecular Weight: 851.09 g/mol
• Exact Mass: 850.43
• IUPAC Name: 6-[2-[3-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-3-oxopropyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]hexanamide
• SMILES: CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCN4CC5(CCN(CCCCCC(=O)NCc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)C5)C4)c3)cn2)CC1
• InChI: InChI=1S/C45H58N10O5S/c1-44(46)15-21-54(22-16-44)37-25-49-41(26-47-37)61-33-9-6-8-32(23-33)50-40(58)14-19-53-29-45(30-53)17-20-52(28-45)18-4-2-3-11-38(56)48-24-31-7-5-10-34-35(31)27-55(43(34)60)36-12-13-39(57)51-42(36)59/h5-10,23,25-26,36H,2-4,11-22,24,27-30,46H2,1H3,(H,48,56)(H,50,58)(H,51,57,59)
• InChIKey: WXHWFTIVQYEPJH-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 186.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.09
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-3-oxopropyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]hexanamide?

The IUPAC name of 6-[2-[3-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-3-oxopropyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]hexanamide (CID 167308486) is 6-[2-[3-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-3-oxopropyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]hexanamide.

What is the SMILES notation for 6-[2-[3-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-3-oxopropyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]hexanamide?

The canonical SMILES for 6-[2-[3-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-3-oxopropyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]hexanamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCN4CC5(CCN(CCCCCC(=O)NCc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)C5)C4)c3)cn2)CC1.

What is the InChIKey of 6-[2-[3-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-3-oxopropyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]hexanamide?

The InChIKey is WXHWFTIVQYEPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N10O5S/c1-44(46)15-21-54(22-16-44)37-25-49-41(26-47-37)61-33-9-6-8-32(23-33)50-40(58)14-19-53-29-45(30-53)17-20-52(28-45)18-4-2-3-11-38(56)48-24-31-7-5-10-34-35(31)27-55(43(34)60)36-12-13-39(57)51-42(36)59/h5-10,23,25-26,36H,2-4,11-22,24,27-30,46H2,1H3,(H,48,56)(H,50,58)(H,51,57,59).

What are the key properties of 6-[2-[3-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-3-oxopropyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]hexanamide?

6-[2-[3-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-3-oxopropyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]hexanamide has a molecular weight of 851.09 g/mol, XLogP of 3.92, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-3-oxopropyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]hexanamide is sourced from PubChem (CID 167308486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).