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

C47H58N10O6S — CID 167308569

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

7-[2-[(E)-4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]heptanamide (PubChem CID 167308569) has the molecular formula C47H58N10O6S and a molecular weight of 891.11 g/mol. Its IUPAC name is 7-[2-[(E)-4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]heptanamide.

Molecular Properties

• Compound Name: 7-[2-[(E)-4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]heptanamide
• PubChem CID: 167308569
• Molecular Formula: C47H58N10O6S
• Molecular Weight: 891.11 g/mol
• Exact Mass: 890.43
• IUPAC Name: 7-[2-[(E)-4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]heptanamide
• SMILES: CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)/C=C/C(=O)N4CC5(CCN(CCCCCCC(=O)NCc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)C4)c3)cn2)CC1
• InChI: InChI=1S/C47H58N10O6S/c1-46(48)16-21-55(22-17-46)38-26-51-42(27-49-38)64-35-8-6-7-34(24-35)52-40(59)14-15-43(61)56-30-47(31-56)18-20-54(29-47)19-5-3-2-4-9-39(58)50-25-32-10-11-36-33(23-32)28-57(45(36)63)37-12-13-41(60)53-44(37)62/h6-8,10-11,14-15,23-24,26-27,37H,2-5,9,12-13,16-22,25,28-31,48H2,1H3,(H,50,58)(H,52,59)(H,53,60,62)/b15-14+
• InChIKey: JKDCGECVAYKDGG-CCEZHUSRSA-N
• XLogP: 4.00
• TPSA: 203.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.11
LogP ≤ 5	4.00
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-[2-[(E)-4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]heptanamide (CID 167308569) is 7-[2-[(E)-4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]heptanamide.

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

The canonical SMILES for 7-[2-[(E)-4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]heptanamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)/C=C/C(=O)N4CC5(CCN(CCCCCCC(=O)NCc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)C4)c3)cn2)CC1.

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

The InChIKey is JKDCGECVAYKDGG-CCEZHUSRSA-N. The full InChI is InChI=1S/C47H58N10O6S/c1-46(48)16-21-55(22-17-46)38-26-51-42(27-49-38)64-35-8-6-7-34(24-35)52-40(59)14-15-43(61)56-30-47(31-56)18-20-54(29-47)19-5-3-2-4-9-39(58)50-25-32-10-11-36-33(23-32)28-57(45(36)63)37-12-13-41(60)53-44(37)62/h6-8,10-11,14-15,23-24,26-27,37H,2-5,9,12-13,16-22,25,28-31,48H2,1H3,(H,50,58)(H,52,59)(H,53,60,62)/b15-14+.

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

7-[2-[(E)-4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]heptanamide has a molecular weight of 891.11 g/mol, XLogP of 4.00, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(E)-4-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-4-oxobut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]heptanamide is sourced from PubChem (CID 167308569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).