4-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;4-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C₁₄₇H₁₆₄F₃N₁₅O₂₂ — CID 159512572

About 4-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;4-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;4-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 159512572) has the molecular formula C₁₄₇H₁₆₄F₃N₁₅O₂₂ and a molecular weight of 2550.01 g/mol. Its IUPAC name is 4-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;4-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;4-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 159512572
• Molecular Formula: C₁₄₇H₁₆₄F₃N₁₅O₂₂
• Molecular Weight: 2550.01 g/mol
• Exact Mass: 2548.21
• IUPAC Name: 4-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;4-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: CC1(C)CCN(Cc2ccc(COc3cccc4c3CN([C@@]3(C)CCC(=O)CC3=O)C4=O)cc2)CC1.CCCCN1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1=O.CCN1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1=O.C[C@]1(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)CCC(=O)CC1=O.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ncccn6)CC5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C30H31N5O4.C30H35N3O5.C30H36N2O4.C29H31F3N2O4.C28H31N3O5/c36-23-9-10-26(27(37)17-23)35-19-25-24(29(35)38)3-1-4-28(25)39-20-22-7-5-21(6-8-22)18-33-13-15-34(16-14-33)30-31-11-2-12-32-30;1-2-3-13-32-15-14-31(19-29(32)36)17-21-7-9-22(10-8-21)20-38-28-6-4-5-24-25(28)18-33(30(24)37)26-12-11-23(34)16-27(26)35;1-29(2)13-15-31(16-14-29)18-21-7-9-22(10-8-21)20-36-26-6-4-5-24-25(26)19-32(28(24)35)30(3)12-11-23(33)17-27(30)34;1-28(12-9-22(35)15-26(28)36)34-17-24-23(27(34)37)3-2-4-25(24)38-18-20-7-5-19(6-8-20)16-33-13-10-21(11-14-33)29(30,31)32;1-2-30-13-12-29(17-27(30)34)15-19-6-8-20(9-7-19)18-36-26-5-3-4-22-23(26)16-31(28(22)35)24-11-10-21(32)14-25(24)33/h1-8,11-12,26H,9-10,13-20H2;4-10,26H,2-3,11-20H2,1H3;4-10H,11-20H2,1-3H3;2-8,21H,9-18H2,1H3;3-9,24H,2,10-18H2,1H3/t;;30-;28-;/m..00./s1
• InChIKey: MAUAIKUCPCQVOU-HHNKUQINSA-N
• XLogP: 18.96
• TPSA: 404.24 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 35
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2550.01
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;4-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;4-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 159512572) is 4-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;4-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;4-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;4-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is CC1(C)CCN(Cc2ccc(COc3cccc4c3CN([C@@]3(C)CCC(=O)CC3=O)C4=O)cc2)CC1.CCCCN1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1=O.CCN1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1=O.C[C@]1(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)CCC(=O)CC1=O.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ncccn6)CC5)cc4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 4-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;4-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is MAUAIKUCPCQVOU-HHNKUQINSA-N. The full InChI is InChI=1S/C30H31N5O4.C30H35N3O5.C30H36N2O4.C29H31F3N2O4.C28H31N3O5/c36-23-9-10-26(27(37)17-23)35-19-25-24(29(35)38)3-1-4-28(25)39-20-22-7-5-21(6-8-22)18-33-13-15-34(16-14-33)30-31-11-2-12-32-30;1-2-3-13-32-15-14-31(19-29(32)36)17-21-7-9-22(10-8-21)20-38-28-6-4-5-24-25(28)18-33(30(24)37)26-12-11-23(34)16-27(26)35;1-29(2)13-15-31(16-14-29)18-21-7-9-22(10-8-21)20-36-26-6-4-5-24-25(26)19-32(28(24)35)30(3)12-11-23(33)17-27(30)34;1-28(12-9-22(35)15-26(28)36)34-17-24-23(27(34)37)3-2-4-25(24)38-18-20-7-5-19(6-8-20)16-33-13-10-21(11-14-33)29(30,31)32;1-2-30-13-12-29(17-27(30)34)15-19-6-8-20(9-7-19)18-36-26-5-3-4-22-23(26)16-31(28(22)35)24-11-10-21(32)14-25(24)33/h1-8,11-12,26H,9-10,13-20H2;4-10,26H,2-3,11-20H2,1H3;4-10H,11-20H2,1-3H3;2-8,21H,9-18H2,1H3;3-9,24H,2,10-18H2,1H3/t;;30-;28-;/m..00./s1.

What are the key properties of 4-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;4-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;4-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 2550.01 g/mol, XLogP of 18.96, 35 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-4-methylcyclohexane-1,3-dione;4-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159512572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159512572 — identifiers, structure, computed properties (public domain)

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