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

C50H60N10O5S — CID 167308793

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

4-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide (PubChem CID 167308793) has the molecular formula C50H60N10O5S and a molecular weight of 913.16 g/mol. Its IUPAC name is 4-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide
• PubChem CID: 167308793
• Molecular Formula: C50H60N10O5S
• Molecular Weight: 913.16 g/mol
• Exact Mass: 912.45
• IUPAC Name: 4-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide
• SMILES: CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCCCCN4CC5(CCN(c6ccc(C(=O)NCc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)cc6)C5)C4)c3)cn2)CC1
• InChI: InChI=1S/C50H60N10O5S/c1-49(51)18-22-58(23-19-49)42-28-53-45(29-52-42)66-39-8-6-7-37(26-39)55-43(61)9-4-2-3-5-21-57-31-50(32-57)20-24-59(33-50)38-13-11-35(12-14-38)46(63)54-27-34-10-15-40-36(25-34)30-60(48(40)65)41-16-17-44(62)56-47(41)64/h6-8,10-15,25-26,28-29,41H,2-5,9,16-24,27,30-33,51H2,1H3,(H,54,63)(H,55,61)(H,56,62,64)
• InChIKey: FQNDXHSFNOXDIJ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 186.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.16
LogP ≤ 5	5.74
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 4-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide?

The IUPAC name of 4-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide (CID 167308793) is 4-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide.

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

The canonical SMILES for 4-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCCCCN4CC5(CCN(c6ccc(C(=O)NCc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)cc6)C5)C4)c3)cn2)CC1.

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

The InChIKey is FQNDXHSFNOXDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60N10O5S/c1-49(51)18-22-58(23-19-49)42-28-53-45(29-52-42)66-39-8-6-7-37(26-39)55-43(61)9-4-2-3-5-21-57-31-50(32-57)20-24-59(33-50)38-13-11-35(12-14-38)46(63)54-27-34-10-15-40-36(25-34)30-60(48(40)65)41-16-17-44(62)56-47(41)64/h6-8,10-15,25-26,28-29,41H,2-5,9,16-24,27,30-33,51H2,1H3,(H,54,63)(H,55,61)(H,56,62,64).

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

4-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide has a molecular weight of 913.16 g/mol, XLogP of 5.74, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzamide is sourced from PubChem (CID 167308793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).