2-(2,6-dioxopiperidin-3-yl)-5-[4-[[2-[2-methoxy-3-[[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C46H49N9O7S — CID 177022716

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[2-[2-methoxy-3-[[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[2-[2-methoxy-3-[[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 177022716) has the molecular formula C46H49N9O7S and a molecular weight of 872.02 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[2-[2-methoxy-3-[[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[2-[2-methoxy-3-[[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 177022716
• Molecular Formula: C46H49N9O7S
• Molecular Weight: 872.02 g/mol
• Exact Mass: 871.35
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[2-[2-methoxy-3-[[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: COc1c(SNc2noc3cc(Cn4cccn4)c4c(c23)OCC4)cccc1N1CC2(CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)C1
• InChI: InChI=1S/C46H49N9O7S/c1-60-41-34(4-2-5-37(41)63-50-42-39-36(62-49-42)22-29(25-54-16-3-15-47-54)31-12-21-61-40(31)39)53-26-46(27-53)13-19-51(20-14-46)24-28-10-17-52(18-11-28)30-6-7-32-33(23-30)45(59)55(44(32)58)35-8-9-38(56)48-43(35)57/h2-7,15-16,22-23,28,35H,8-14,17-21,24-27H2,1H3,(H,49,50)(H,48,56,57)
• InChIKey: PTZMVLIVIRVNEJ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 167.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.02
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[2-[2-methoxy-3-[[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[2-[2-methoxy-3-[[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 177022716) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[2-[2-methoxy-3-[[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[2-[2-methoxy-3-[[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[2-[2-methoxy-3-[[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is COc1c(SNc2noc3cc(Cn4cccn4)c4c(c23)OCC4)cccc1N1CC2(CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)C1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[2-[2-methoxy-3-[[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is PTZMVLIVIRVNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N9O7S/c1-60-41-34(4-2-5-37(41)63-50-42-39-36(62-49-42)22-29(25-54-16-3-15-47-54)31-12-21-61-40(31)39)53-26-46(27-53)13-19-51(20-14-46)24-28-10-17-52(18-11-28)30-6-7-32-33(23-30)45(59)55(44(32)58)35-8-9-38(56)48-43(35)57/h2-7,15-16,22-23,28,35H,8-14,17-21,24-27H2,1H3,(H,49,50)(H,48,56,57).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[2-[2-methoxy-3-[[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[2-[2-methoxy-3-[[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 872.02 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[2-[2-methoxy-3-[[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 177022716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).