5-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide

C51H62N10O5S — CID 172514143

About 5-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide

5-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide (PubChem CID 172514143) has the molecular formula C51H62N10O5S and a molecular weight of 927.19 g/mol. Its IUPAC name is 5-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 172514143
• Molecular Formula: C51H62N10O5S
• Molecular Weight: 927.19 g/mol
• Exact Mass: 926.46
• IUPAC Name: 5-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide
• SMILES: CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCCCCN4CC5(CCC(c6ccc(C(=O)NCc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)nc6)CC5)C4)c3)cn2)CC1
• InChI: InChI=1S/C51H62N10O5S/c1-50(52)20-23-60(24-21-50)43-29-55-46(30-54-43)67-39-8-6-7-38(26-39)57-44(62)9-4-2-3-5-22-59-32-51(33-59)18-16-35(17-19-51)36-11-13-41(53-28-36)47(64)56-27-34-10-12-40-37(25-34)31-61(49(40)66)42-14-15-45(63)58-48(42)65/h6-8,10-13,25-26,28-30,35,42H,2-5,9,14-24,27,31-33,52H2,1H3,(H,56,64)(H,57,62)(H,58,63,65)
• InChIKey: RVIGGBBAVDTRKE-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 195.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.19
LogP ≤ 5	6.58
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 5-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of 5-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide (CID 172514143) is 5-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCCCCN4CC5(CCC(c6ccc(C(=O)NCc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)nc6)CC5)C4)c3)cn2)CC1.

What is the InChIKey of 5-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide?

The InChIKey is RVIGGBBAVDTRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N10O5S/c1-50(52)20-23-60(24-21-50)43-29-55-46(30-54-43)67-39-8-6-7-38(26-39)57-44(62)9-4-2-3-5-22-59-32-51(33-59)18-16-35(17-19-51)36-11-13-41(53-28-36)47(64)56-27-34-10-12-40-37(25-34)31-61(49(40)66)42-14-15-45(63)58-48(42)65/h6-8,10-13,25-26,28-30,35,42H,2-5,9,14-24,27,31-33,52H2,1H3,(H,56,64)(H,57,62)(H,58,63,65).

What are the key properties of 5-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide?

5-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide has a molecular weight of 927.19 g/mol, XLogP of 6.58, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[7-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-7-oxoheptyl]-2-azaspiro[3.5]nonan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 172514143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).