4-[7-[[4-[(4-tert-butylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C135H142F3N11O23S — CID 161037549

About 4-[7-[[4-[(4-tert-butylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[4-[(4-tert-butylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 161037549) has the molecular formula C135H142F3N11O23S and a molecular weight of 2375.74 g/mol. Its IUPAC name is 4-[7-[[4-[(4-tert-butylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[[4-[(4-tert-butylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 161037549
• Molecular Formula: C135H142F3N11O23S
• Molecular Weight: 2375.74 g/mol
• Exact Mass: 2374.00
• IUPAC Name: 4-[7-[[4-[(4-tert-butylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: CC(C)(C)c1cn(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)cn1.C[C@]1(N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)CCC(=O)CC1=O.O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCSCC5)cc4)c3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC[C@H]5C(F)(F)F)cc4)cccc3C2=O)C(=O)C1.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C29H31N3O4.C27H27F3N2O4.C27H30N2O5.C26H26N2O5S.C26H28N2O5/c1-29(2,3)27-16-31(18-30-27)14-19-7-9-20(10-8-19)17-36-26-6-4-5-22-23(26)15-32(28(22)35)24-12-11-21(33)13-25(24)34;28-27(29,30)25-5-2-12-31(25)14-17-6-8-18(9-7-17)16-36-24-4-1-3-20-21(24)15-32(26(20)35)22-11-10-19(33)13-23(22)34;1-27(10-9-21(30)15-25(27)31)29-17-23-22(26(29)32)3-2-4-24(23)34-18-20-7-5-19(6-8-20)16-28-11-13-33-14-12-28;29-19-8-9-21(22(30)14-19)28-25(31)20-2-1-3-23(24(20)26(28)32)33-16-18-6-4-17(5-7-18)15-27-10-12-34-13-11-27;29-20-8-9-23(24(30)14-20)28-16-22-21(26(28)31)2-1-3-25(22)33-17-19-6-4-18(5-7-19)15-27-10-12-32-13-11-27/h4-10,16,18,24H,11-15,17H2,1-3H3;1,3-4,6-9,22,25H,2,5,10-16H2;2-8H,9-18H2,1H3;1-7,21H,8-16H2;1-7,23H,8-17H2/t;22?,25-;27-;;23-/m.00.0/s1
• InChIKey: UALKEJAZWYBRNP-HFEHCHCSSA-N
• XLogP: 17.87
• TPSA: 384.71 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2375.74
LogP ≤ 5	17.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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 4-[7-[[4-[(4-tert-butylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[[4-[(4-tert-butylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 161037549) is 4-[7-[[4-[(4-tert-butylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[[4-[(4-tert-butylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[[4-[(4-tert-butylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is CC(C)(C)c1cn(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)cn1.C[C@]1(N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)CCC(=O)CC1=O.O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCSCC5)cc4)c3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC[C@H]5C(F)(F)F)cc4)cccc3C2=O)C(=O)C1.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 4-[7-[[4-[(4-tert-butylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is UALKEJAZWYBRNP-HFEHCHCSSA-N. The full InChI is InChI=1S/C29H31N3O4.C27H27F3N2O4.C27H30N2O5.C26H26N2O5S.C26H28N2O5/c1-29(2,3)27-16-31(18-30-27)14-19-7-9-20(10-8-19)17-36-26-6-4-5-22-23(26)15-32(28(22)35)24-12-11-21(33)13-25(24)34;28-27(29,30)25-5-2-12-31(25)14-17-6-8-18(9-7-17)16-36-24-4-1-3-20-21(24)15-32(26(20)35)22-11-10-19(33)13-23(22)34;1-27(10-9-21(30)15-25(27)31)29-17-23-22(26(29)32)3-2-4-24(23)34-18-20-7-5-19(6-8-20)16-28-11-13-33-14-12-28;29-19-8-9-21(22(30)14-19)28-25(31)20-2-1-3-23(24(20)26(28)32)33-16-18-6-4-17(5-7-18)15-27-10-12-34-13-11-27;29-20-8-9-23(24(30)14-20)28-16-22-21(26(28)31)2-1-3-25(22)33-17-19-6-4-18(5-7-19)15-27-10-12-32-13-11-27/h4-10,16,18,24H,11-15,17H2,1-3H3;1,3-4,6-9,22,25H,2,5,10-16H2;2-8H,9-18H2,1H3;1-7,21H,8-16H2;1-7,23H,8-17H2/t;22?,25-;27-;;23-/m.00.0/s1.

What are the key properties of 4-[7-[[4-[(4-tert-butylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[[4-[(4-tert-butylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 2375.74 g/mol, XLogP of 17.87, 30 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[(4-tert-butylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 161037549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).