3-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C120H129ClF3N13O18S — CID 160796302

About 3-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

3-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 160796302) has the molecular formula C120H129ClF3N13O18S and a molecular weight of 2165.94 g/mol. Its IUPAC name is 3-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 160796302
• Molecular Formula: C120H129ClF3N13O18S
• Molecular Weight: 2165.94 g/mol
• Exact Mass: 2163.89
• IUPAC Name: 3-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: CC(C)C1CCN(Cc2ccc(COc3cccc4c3CN([C@@]3(C)CCC(=O)NC3=O)C4=O)cc2)CC1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6ccc(Cl)cc6)CC5)cc4)cccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cccnc6)CC5)cc4)cccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C32H32ClN3O4.C31H32N4O4.C30H37N3O4.C27H28F3N3O6S/c33-25-10-8-23(9-11-25)24-14-16-35(17-15-24)18-21-4-6-22(7-5-21)20-40-29-3-1-2-26-27(29)19-36(32(26)39)28-12-13-30(37)34-31(28)38;36-29-11-10-27(30(37)33-29)35-19-26-25(31(35)38)4-1-5-28(26)39-20-22-8-6-21(7-9-22)18-34-15-12-23(13-16-34)24-3-2-14-32-17-24;1-20(2)23-12-15-32(16-13-23)17-21-7-9-22(10-8-21)19-37-26-6-4-5-24-25(26)18-33(28(24)35)30(3)14-11-27(34)31-29(30)36;28-27(29,30)40(37,38)32-12-10-31(11-13-32)15-18-4-6-19(7-5-18)17-39-25-3-1-2-21-22(25)16-33(26(21)36)23-9-8-20(34)14-24(23)35/h1-11,24,28H,12-20H2,(H,34,37,38);1-9,14,17,23,27H,10-13,15-16,18-20H2,(H,33,36,37);4-10,20,23H,11-19H2,1-3H3,(H,31,34,36);1-7,23H,8-17H2/t;;30-;23-/m..00/s1
• InChIKey: SCMJEVBVHGXGHP-RRGJBZRGSA-N
• XLogP: 16.02
• TPSA: 354.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2165.94
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 3-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 160796302) is 3-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 3-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 3-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is CC(C)C1CCN(Cc2ccc(COc3cccc4c3CN([C@@]3(C)CCC(=O)NC3=O)C4=O)cc2)CC1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6ccc(Cl)cc6)CC5)cc4)cccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cccnc6)CC5)cc4)cccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 3-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is SCMJEVBVHGXGHP-RRGJBZRGSA-N. The full InChI is InChI=1S/C32H32ClN3O4.C31H32N4O4.C30H37N3O4.C27H28F3N3O6S/c33-25-10-8-23(9-11-25)24-14-16-35(17-15-24)18-21-4-6-22(7-5-21)20-40-29-3-1-2-26-27(29)19-36(32(26)39)28-12-13-30(37)34-31(28)38;36-29-11-10-27(30(37)33-29)35-19-26-25(31(35)38)4-1-5-28(26)39-20-22-8-6-21(7-9-22)18-34-15-12-23(13-16-34)24-3-2-14-32-17-24;1-20(2)23-12-15-32(16-13-23)17-21-7-9-22(10-8-21)19-37-26-6-4-5-24-25(26)18-33(28(24)35)30(3)14-11-27(34)31-29(30)36;28-27(29,30)40(37,38)32-12-10-31(11-13-32)15-18-4-6-19(7-5-18)17-39-25-3-1-2-21-22(25)16-33(26(21)36)23-9-8-20(34)14-24(23)35/h1-11,24,28H,12-20H2,(H,34,37,38);1-9,14,17,23,27H,10-13,15-16,18-20H2,(H,33,36,37);4-10,20,23H,11-19H2,1-3H3,(H,31,34,36);1-7,23H,8-17H2/t;;30-;23-/m..00/s1.

What are the key properties of 3-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

3-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 2165.94 g/mol, XLogP of 16.02, 28 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-7-[[4-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione;(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 160796302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).