5-[4-[[1-[2-[[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C50H56N12O8 — CID 168902702

About 5-[4-[[1-[2-[[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[1-[2-[[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 168902702) has the molecular formula C50H56N12O8 and a molecular weight of 953.07 g/mol. Its IUPAC name is 5-[4-[[1-[2-[[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[1-[2-[[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 168902702
• Molecular Formula: C50H56N12O8
• Molecular Weight: 953.07 g/mol
• Exact Mass: 952.43
• IUPAC Name: 5-[4-[[1-[2-[[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nnc(CNCCN5CCC(CN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)o4)c(N[C@H](CO)c4ccccc4)n3)cc21
• InChI: InChI=1S/C50H56N12O8/c1-50(2)38-24-32(8-10-35(38)48(68)70-50)53-49-52-26-37(43(56-49)54-39(29-63)31-6-4-3-5-7-31)45-58-57-42(69-45)27-51-16-19-59-17-14-30(15-18-59)28-60-20-22-61(23-21-60)33-9-11-34-36(25-33)47(67)62(46(34)66)40-12-13-41(64)55-44(40)65/h3-11,24-26,30,39-40,51,63H,12-23,27-29H2,1-2H3,(H,55,64,65)(H2,52,53,54,56)/t39-,40?/m1/s1
• InChIKey: CINOPPLKAHBASG-IPVUVHESSA-N
• XLogP: 3.85
• TPSA: 240.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.07
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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 5-[4-[[1-[2-[[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[[1-[2-[[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 168902702) is 5-[4-[[1-[2-[[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[1-[2-[[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[[1-[2-[[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nnc(CNCCN5CCC(CN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)o4)c(N[C@H](CO)c4ccccc4)n3)cc21.

What is the InChIKey of 5-[4-[[1-[2-[[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is CINOPPLKAHBASG-IPVUVHESSA-N. The full InChI is InChI=1S/C50H56N12O8/c1-50(2)38-24-32(8-10-35(38)48(68)70-50)53-49-52-26-37(43(56-49)54-39(29-63)31-6-4-3-5-7-31)45-58-57-42(69-45)27-51-16-19-59-17-14-30(15-18-59)28-60-20-22-61(23-21-60)33-9-11-34-36(25-33)47(67)62(46(34)66)40-12-13-41(64)55-44(40)65/h3-11,24-26,30,39-40,51,63H,12-23,27-29H2,1-2H3,(H,55,64,65)(H2,52,53,54,56)/t39-,40?/m1/s1.

What are the key properties of 5-[4-[[1-[2-[[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[[1-[2-[[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 953.07 g/mol, XLogP of 3.85, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[2-[[5-[2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methylamino]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 168902702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).