bis(4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione);4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;4-[7-[(5-methyl-1,3,4-oxadiazol-2-yl)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-[3-oxo-7-[[4-[(2,4,5-trimethylimidazol-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C186H191F3N20O32 — CID 159238403

About bis(4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione);4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;4-[7-[(5-methyl-1,3,4-oxadiazol-2-yl)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-[3-oxo-7-[[4-[(2,4,5-trimethylimidazol-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

bis(4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione);4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;4-[7-[(5-methyl-1,3,4-oxadiazol-2-yl)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-[3-oxo-7-[[4-[(2,4,5-trimethylimidazol-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 159238403) has the molecular formula C186H191F3N20O32 and a molecular weight of 3275.68 g/mol. Its IUPAC name is bis(4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione);4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;4-[7-[(5-methyl-1,3,4-oxadiazol-2-yl)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-[3-oxo-7-[[4-[(2,4,5-trimethylimidazol-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: bis(4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione);4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;4-[7-[(5-methyl-1,3,4-oxadiazol-2-yl)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-[3-oxo-7-[[4-[(2,4,5-trimethylimidazol-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 159238403
• Molecular Formula: C186H191F3N20O32
• Molecular Weight: 3275.68 g/mol
• Exact Mass: 3273.39
• IUPAC Name: bis(4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione);4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;4-[7-[(5-methyl-1,3,4-oxadiazol-2-yl)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-[3-oxo-7-[[4-[(2,4,5-trimethylimidazol-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)nn1.CC(C)(C)c1cn(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)nn1.Cc1nc(C)n(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)c1C.Cc1nnc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)o1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC[C@H]5C(F)(F)F)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5Cc6ccccc6C5)cc4)cccc3C2=O)C(=O)C1.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)C1.O=CO
• InChI: InChI=1S/C30H28N2O4.2C28H30N4O4.C28H29N3O4.C27H27F3N2O4.C26H28N2O5.C18H17N3O5.CH2O2/c33-24-12-13-27(28(34)14-24)32-18-26-25(30(32)35)6-3-7-29(26)36-19-21-10-8-20(9-11-21)15-31-16-22-4-1-2-5-23(22)17-31;2*1-28(2,3)26-16-31(30-29-26)14-18-7-9-19(10-8-18)17-36-25-6-4-5-21-22(25)15-32(27(21)35)23-12-11-20(33)13-24(23)34;1-17-18(2)30(19(3)29-17)14-20-7-9-21(10-8-20)16-35-27-6-4-5-23-24(27)15-31(28(23)34)25-12-11-22(32)13-26(25)33;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;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;1-10-19-20-17(26-10)9-25-16-4-2-3-12-13(16)8-21(18(12)24)14-6-5-11(22)7-15(14)23;2-1-3/h1-11,27H,12-19H2;2*4-10,16,23H,11-15,17H2,1-3H3;4-10,25H,11-16H2,1-3H3;1,3-4,6-9,22,25H,2,5,10-16H2;1-7,23H,8-17H2;2-4,14H,5-9H2,1H3;1H,(H,2,3)/t;;;;22?,25-;23-;;/m....00../s1
• InChIKey: KTTUZESPZYSFKW-NSKOOETJSA-N
• XLogP: 24.70
• TPSA: 620.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 44
• Rotatable Bonds: 40
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3275.68
LogP ≤ 5	24.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione);4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;4-[7-[(5-methyl-1,3,4-oxadiazol-2-yl)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-[3-oxo-7-[[4-[(2,4,5-trimethylimidazol-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of bis(4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione);4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;4-[7-[(5-methyl-1,3,4-oxadiazol-2-yl)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-[3-oxo-7-[[4-[(2,4,5-trimethylimidazol-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 159238403) is bis(4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione);4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;4-[7-[(5-methyl-1,3,4-oxadiazol-2-yl)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-[3-oxo-7-[[4-[(2,4,5-trimethylimidazol-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for bis(4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione);4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;4-[7-[(5-methyl-1,3,4-oxadiazol-2-yl)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-[3-oxo-7-[[4-[(2,4,5-trimethylimidazol-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for bis(4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione);4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;4-[7-[(5-methyl-1,3,4-oxadiazol-2-yl)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-[3-oxo-7-[[4-[(2,4,5-trimethylimidazol-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)nn1.CC(C)(C)c1cn(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)nn1.Cc1nc(C)n(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)c1C.Cc1nnc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)o1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC[C@H]5C(F)(F)F)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5Cc6ccccc6C5)cc4)cccc3C2=O)C(=O)C1.O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)C1.O=CO.

What is the InChIKey of bis(4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione);4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;4-[7-[(5-methyl-1,3,4-oxadiazol-2-yl)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-[3-oxo-7-[[4-[(2,4,5-trimethylimidazol-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is KTTUZESPZYSFKW-NSKOOETJSA-N. The full InChI is InChI=1S/C30H28N2O4.2C28H30N4O4.C28H29N3O4.C27H27F3N2O4.C26H28N2O5.C18H17N3O5.CH2O2/c33-24-12-13-27(28(34)14-24)32-18-26-25(30(32)35)6-3-7-29(26)36-19-21-10-8-20(9-11-21)15-31-16-22-4-1-2-5-23(22)17-31;2*1-28(2,3)26-16-31(30-29-26)14-18-7-9-19(10-8-18)17-36-25-6-4-5-21-22(25)15-32(27(21)35)23-12-11-20(33)13-24(23)34;1-17-18(2)30(19(3)29-17)14-20-7-9-21(10-8-20)16-35-27-6-4-5-23-24(27)15-31(28(23)34)25-12-11-22(32)13-26(25)33;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;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;1-10-19-20-17(26-10)9-25-16-4-2-3-12-13(16)8-21(18(12)24)14-6-5-11(22)7-15(14)23;2-1-3/h1-11,27H,12-19H2;2*4-10,16,23H,11-15,17H2,1-3H3;4-10,25H,11-16H2,1-3H3;1,3-4,6-9,22,25H,2,5,10-16H2;1-7,23H,8-17H2;2-4,14H,5-9H2,1H3;1H,(H,2,3)/t;;;;22?,25-;23-;;/m....00../s1.

What are the key properties of bis(4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione);4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;4-[7-[(5-methyl-1,3,4-oxadiazol-2-yl)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-[3-oxo-7-[[4-[(2,4,5-trimethylimidazol-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

bis(4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione);4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;4-[7-[(5-methyl-1,3,4-oxadiazol-2-yl)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-[3-oxo-7-[[4-[(2,4,5-trimethylimidazol-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 3275.68 g/mol, XLogP of 24.70, 40 rotatable bonds, 1 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione);4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;4-[7-[(5-methyl-1,3,4-oxadiazol-2-yl)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-[3-oxo-7-[[4-[(2,4,5-trimethylimidazol-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159238403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).