9-[4-[4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobutanoyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]nonanamide

C47H62N10O6S — CID 167308795

About 9-[4-[4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobutanoyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]nonanamide

9-[4-[4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobutanoyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]nonanamide (PubChem CID 167308795) has the molecular formula C47H62N10O6S and a molecular weight of 895.14 g/mol. Its IUPAC name is 9-[4-[4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobutanoyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]nonanamide.

Molecular Properties

• Compound Name: 9-[4-[4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobutanoyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]nonanamide
• PubChem CID: 167308795
• Molecular Formula: C47H62N10O6S
• Molecular Weight: 895.14 g/mol
• Exact Mass: 894.46
• IUPAC Name: 9-[4-[4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobutanoyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]nonanamide
• SMILES: CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCC(=O)N4CCN(CCCCCCCCC(=O)NCc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)c3)cn2)CC1
• InChI: InChI=1S/C47H62N10O6S/c1-47(48)18-21-55(22-19-47)39-30-51-43(31-49-39)64-36-10-8-9-35(28-36)52-41(59)16-17-44(61)56-25-23-54(24-26-56)20-7-5-3-2-4-6-11-40(58)50-29-33-12-13-37-34(27-33)32-57(46(37)63)38-14-15-42(60)53-45(38)62/h8-10,12-13,27-28,30-31,38H,2-7,11,14-26,29,32,48H2,1H3,(H,50,58)(H,52,59)(H,53,60,62)
• InChIKey: AXZQWRGBSBGELM-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 203.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.14
LogP ≤ 5	4.62
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 9-[4-[4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobutanoyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]nonanamide?

The IUPAC name of 9-[4-[4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobutanoyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]nonanamide (CID 167308795) is 9-[4-[4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobutanoyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]nonanamide.

What is the SMILES notation for 9-[4-[4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobutanoyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]nonanamide?

The canonical SMILES for 9-[4-[4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobutanoyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]nonanamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCC(=O)N4CCN(CCCCCCCCC(=O)NCc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)c3)cn2)CC1.

What is the InChIKey of 9-[4-[4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobutanoyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]nonanamide?

The InChIKey is AXZQWRGBSBGELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62N10O6S/c1-47(48)18-21-55(22-19-47)39-30-51-43(31-49-39)64-36-10-8-9-35(28-36)52-41(59)16-17-44(61)56-25-23-54(24-26-56)20-7-5-3-2-4-6-11-40(58)50-29-33-12-13-37-34(27-33)32-57(46(37)63)38-14-15-42(60)53-45(38)62/h8-10,12-13,27-28,30-31,38H,2-7,11,14-26,29,32,48H2,1H3,(H,50,58)(H,52,59)(H,53,60,62).

What are the key properties of 9-[4-[4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobutanoyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]nonanamide?

9-[4-[4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobutanoyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]nonanamide has a molecular weight of 895.14 g/mol, XLogP of 4.62, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobutanoyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]nonanamide is sourced from PubChem (CID 167308795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).