2-(2,6-dioxopiperidin-3-yl)-4-[2-[7-[[1-[5-(2-hydroxypropan-2-yl)-6-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1,3-benzoxazol-2-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]isoindole-1,3-dione

C46H53F3N8O7 — CID 155752132

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[7-[[1-[5-(2-hydroxypropan-2-yl)-6-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1,3-benzoxazol-2-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[7-[[1-[5-(2-hydroxypropan-2-yl)-6-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1,3-benzoxazol-2-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]isoindole-1,3-dione (PubChem CID 155752132) has the molecular formula C46H53F3N8O7 and a molecular weight of 886.97 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[7-[[1-[5-(2-hydroxypropan-2-yl)-6-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1,3-benzoxazol-2-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[7-[[1-[5-(2-hydroxypropan-2-yl)-6-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1,3-benzoxazol-2-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]isoindole-1,3-dione
• PubChem CID: 155752132
• Molecular Formula: C46H53F3N8O7
• Molecular Weight: 886.97 g/mol
• Exact Mass: 886.40
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[7-[[1-[5-(2-hydroxypropan-2-yl)-6-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1,3-benzoxazol-2-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]isoindole-1,3-dione
• SMILES: CC(C)(O)c1cc2nc(N3CCC(CN4CCC5(CC4)CC(CCNc4cccc6c4C(=O)N(C4CCC(=O)NC4=O)C6=O)C5)CC3)oc2cc1NC(O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C46H53F3N8O7/c1-44(2,63)29-21-33-35(22-32(29)52-39(59)31-7-4-8-36(51-31)46(47,48)49)64-43(53-33)56-17-12-26(13-18-56)25-55-19-14-45(15-20-55)23-27(24-45)11-16-50-30-6-3-5-28-38(30)42(62)57(41(28)61)34-9-10-37(58)54-40(34)60/h3-8,21-22,26-27,34,39,50,52,59,63H,9-20,23-25H2,1-2H3,(H,54,58,60)
• InChIKey: PYEUCKFVELMWMC-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 193.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.97
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[7-[[1-[5-(2-hydroxypropan-2-yl)-6-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1,3-benzoxazol-2-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[7-[[1-[5-(2-hydroxypropan-2-yl)-6-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1,3-benzoxazol-2-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]isoindole-1,3-dione (CID 155752132) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[7-[[1-[5-(2-hydroxypropan-2-yl)-6-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1,3-benzoxazol-2-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[7-[[1-[5-(2-hydroxypropan-2-yl)-6-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1,3-benzoxazol-2-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[7-[[1-[5-(2-hydroxypropan-2-yl)-6-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1,3-benzoxazol-2-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]isoindole-1,3-dione is CC(C)(O)c1cc2nc(N3CCC(CN4CCC5(CC4)CC(CCNc4cccc6c4C(=O)N(C4CCC(=O)NC4=O)C6=O)C5)CC3)oc2cc1NC(O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[7-[[1-[5-(2-hydroxypropan-2-yl)-6-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1,3-benzoxazol-2-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]isoindole-1,3-dione?

The InChIKey is PYEUCKFVELMWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53F3N8O7/c1-44(2,63)29-21-33-35(22-32(29)52-39(59)31-7-4-8-36(51-31)46(47,48)49)64-43(53-33)56-17-12-26(13-18-56)25-55-19-14-45(15-20-55)23-27(24-45)11-16-50-30-6-3-5-28-38(30)42(62)57(41(28)61)34-9-10-37(58)54-40(34)60/h3-8,21-22,26-27,34,39,50,52,59,63H,9-20,23-25H2,1-2H3,(H,54,58,60).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[7-[[1-[5-(2-hydroxypropan-2-yl)-6-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1,3-benzoxazol-2-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[2-[7-[[1-[5-(2-hydroxypropan-2-yl)-6-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1,3-benzoxazol-2-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]isoindole-1,3-dione has a molecular weight of 886.97 g/mol, XLogP of 6.18, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[7-[[1-[5-(2-hydroxypropan-2-yl)-6-[[hydroxy-[6-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1,3-benzoxazol-2-yl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 155752132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).