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

C48H58N12O5S — CID 172513902

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

6-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-N-methylpyridazine-3-carboxamide (PubChem CID 172513902) has the molecular formula C48H58N12O5S and a molecular weight of 915.14 g/mol. Its IUPAC name is 6-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-N-methylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-N-methylpyridazine-3-carboxamide
• PubChem CID: 172513902
• Molecular Formula: C48H58N12O5S
• Molecular Weight: 915.14 g/mol
• Exact Mass: 914.44
• IUPAC Name: 6-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-N-methylpyridazine-3-carboxamide
• SMILES: CN(Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C(=O)c1ccc(N2CCC3(CN(CCCCCC(=O)Nc4cccc(Sc5cnc(N6CCC(C)(N)CC6)cn5)c4)C3)C2)nn1
• InChI: InChI=1S/C48H58N12O5S/c1-47(49)16-20-58(21-17-47)40-25-51-43(26-50-40)66-35-8-6-7-34(24-35)52-41(61)9-4-3-5-19-57-29-48(30-57)18-22-59(31-48)39-14-12-37(54-55-39)46(65)56(2)27-32-10-11-36-33(23-32)28-60(45(36)64)38-13-15-42(62)53-44(38)63/h6-8,10-12,14,23-26,38H,3-5,9,13,15-22,27-31,49H2,1-2H3,(H,52,61)(H,53,62,63)
• InChIKey: MZUJBBAWARBWMK-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 203.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.14
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 6-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-N-methylpyridazine-3-carboxamide (CID 172513902) is 6-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-N-methylpyridazine-3-carboxamide.

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

The canonical SMILES for 6-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-N-methylpyridazine-3-carboxamide is CN(Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C(=O)c1ccc(N2CCC3(CN(CCCCCC(=O)Nc4cccc(Sc5cnc(N6CCC(C)(N)CC6)cn5)c4)C3)C2)nn1.

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

The InChIKey is MZUJBBAWARBWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N12O5S/c1-47(49)16-20-58(21-17-47)40-25-51-43(26-50-40)66-35-8-6-7-34(24-35)52-41(61)9-4-3-5-19-57-29-48(30-57)18-22-59(31-48)39-14-12-37(54-55-39)46(65)56(2)27-32-10-11-36-33(23-32)28-60(45(36)64)38-13-15-42(62)53-44(38)63/h6-8,10-12,14,23-26,38H,3-5,9,13,15-22,27-31,49H2,1-2H3,(H,52,61)(H,53,62,63).

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

6-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-N-methylpyridazine-3-carboxamide has a molecular weight of 915.14 g/mol, XLogP of 4.48, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-6-oxohexyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 172513902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).