4-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C158H170ClF3N12O22S — CID 159651785

About 4-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 159651785) has the molecular formula C158H170ClF3N12O22S and a molecular weight of 2713.67 g/mol. Its IUPAC name is 4-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 159651785
• Molecular Formula: C158H170ClF3N12O22S
• Molecular Weight: 2713.67 g/mol
• Exact Mass: 2711.19
• IUPAC Name: 4-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: CC(C)C1CCN(Cc2ccc(COc3cccc4c3CN([C@@]3(C)CCC(=O)CC3=O)C4=O)cc2)CC1.C[C@]1(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)C(F)(F)F)CC5)cc4)cccc3C2=O)CCC(=O)CC1=O.Cc1ccc(C2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)CC4=O)C5=O)cc3)CC2)cc1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6ccc(Cl)cc6)CC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cccnc6)CC5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C34H36N2O4.C33H33ClN2O4.C32H33N3O4.C31H38N2O4.C28H30F3N3O6S/c1-23-5-11-26(12-6-23)27-15-17-35(18-16-27)20-24-7-9-25(10-8-24)22-40-33-4-2-3-29-30(33)21-36(34(29)39)31-14-13-28(37)19-32(31)38;34-26-10-8-24(9-11-26)25-14-16-35(17-15-25)19-22-4-6-23(7-5-22)21-40-32-3-1-2-28-29(32)20-36(33(28)39)30-13-12-27(37)18-31(30)38;36-26-10-11-29(30(37)17-26)35-20-28-27(32(35)38)4-1-5-31(28)39-21-23-8-6-22(7-9-23)19-34-15-12-24(13-16-34)25-3-2-14-33-18-25;1-21(2)24-12-15-32(16-13-24)18-22-7-9-23(10-8-22)20-37-28-6-4-5-26-27(28)19-33(30(26)36)31(3)14-11-25(34)17-29(31)35;1-27(10-9-21(35)15-25(27)36)34-17-23-22(26(34)37)3-2-4-24(23)40-18-20-7-5-19(6-8-20)16-32-11-13-33(14-12-32)41(38,39)28(29,30)31/h2-12,27,31H,13-22H2,1H3;1-11,25,30H,12-21H2;1-9,14,18,24,29H,10-13,15-17,19-21H2;4-10,21,24H,11-20H2,1-3H3;2-8H,9-18H2,1H3/t;;;31-;27-/m...00/s1
• InChIKey: MRQWMDIQDDALKA-IMDKYISJSA-N
• XLogP: 24.67
• TPSA: 384.87 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2713.67
LogP ≤ 5	24.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

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-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 159651785) is 4-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is CC(C)C1CCN(Cc2ccc(COc3cccc4c3CN([C@@]3(C)CCC(=O)CC3=O)C4=O)cc2)CC1.C[C@]1(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)C(F)(F)F)CC5)cc4)cccc3C2=O)CCC(=O)CC1=O.Cc1ccc(C2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)CC4=O)C5=O)cc3)CC2)cc1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6ccc(Cl)cc6)CC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cccnc6)CC5)cc4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 4-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is MRQWMDIQDDALKA-IMDKYISJSA-N. The full InChI is InChI=1S/C34H36N2O4.C33H33ClN2O4.C32H33N3O4.C31H38N2O4.C28H30F3N3O6S/c1-23-5-11-26(12-6-23)27-15-17-35(18-16-27)20-24-7-9-25(10-8-24)22-40-33-4-2-3-29-30(33)21-36(34(29)39)31-14-13-28(37)19-32(31)38;34-26-10-8-24(9-11-26)25-14-16-35(17-15-25)19-22-4-6-23(7-5-22)21-40-32-3-1-2-28-29(32)20-36(33(28)39)30-13-12-27(37)18-31(30)38;36-26-10-11-29(30(37)17-26)35-20-28-27(32(35)38)4-1-5-31(28)39-21-23-8-6-22(7-9-23)19-34-15-12-24(13-16-34)25-3-2-14-33-18-25;1-21(2)24-12-15-32(16-13-24)18-22-7-9-23(10-8-22)20-37-28-6-4-5-26-27(28)19-33(30(26)36)31(3)14-11-25(34)17-29(31)35;1-27(10-9-21(35)15-25(27)36)34-17-23-22(26(34)37)3-2-4-24(23)40-18-20-7-5-19(6-8-20)16-32-11-13-33(14-12-32)41(38,39)28(29,30)31/h2-12,27,31H,13-22H2,1H3;1-11,25,30H,12-21H2;1-9,14,18,24,29H,10-13,15-17,19-21H2;4-10,21,24H,11-20H2,1-3H3;2-8H,9-18H2,1H3/t;;;31-;27-/m...00/s1.

What are the key properties of 4-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 2713.67 g/mol, XLogP of 24.67, 35 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(4-methylphenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159651785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).