4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;(4R)-4-[7-[[5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-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

C160H168N18O30S — CID 158642905

About 4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;(4R)-4-[7-[[5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-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

4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;(4R)-4-[7-[[5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-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 158642905) has the molecular formula C160H168N18O30S and a molecular weight of 2855.27 g/mol. Its IUPAC name is 4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;(4R)-4-[7-[[5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-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: 4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;(4R)-4-[7-[[5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-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: 158642905
• Molecular Formula: C160H168N18O30S
• Molecular Weight: 2855.27 g/mol
• Exact Mass: 2853.19
• IUPAC Name: 4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;(4R)-4-[7-[[5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-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.Cc1nc(C)n(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)c1C.Cc1ncn(Cc2ccc(COc3cccc4c3CN([C@@H]3CCC(=O)CC3=O)C4=O)cc2)c1C.O=C1CC[C@@H](N2Cc3c(OCc4cc(CN5CCOCC5)no4)cccc3C2=O)C(=O)C1.O=C1CC[C@@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)C1.O=C1CC[C@@H](N2Cc3c(OCc4nc5cc(CN6CCOCC6)ccc5s4)cccc3C2=O)C(=O)C1.O=CO
• InChI: InChI=1S/C28H30N4O4.C28H29N3O4.C27H27N3O5S.C27H27N3O4.C26H28N2O5.C23H25N3O6.CH2O2/c1-28(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;31-18-5-6-22(23(32)13-18)30-15-20-19(27(30)33)2-1-3-24(20)35-16-26-28-21-12-17(4-7-25(21)36-26)14-29-8-10-34-11-9-29;1-17-18(2)29(16-28-17)13-19-6-8-20(9-7-19)15-34-26-5-3-4-22-23(26)14-30(27(22)33)24-11-10-21(31)12-25(24)32;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;27-16-4-5-20(21(28)11-16)26-13-19-18(23(26)29)2-1-3-22(19)31-14-17-10-15(24-32-17)12-25-6-8-30-9-7-25;2-1-3/h4-10,16,23H,11-15,17H2,1-3H3;4-10,25H,11-16H2,1-3H3;1-4,7,12,22H,5-6,8-11,13-16H2;3-9,16,24H,10-15H2,1-2H3;1-7,23H,8-17H2;1-3,10,20H,4-9,11-14H2;1H,(H,2,3)/t;;22-;24-;23-;20-;/m..1111./s1
• InChIKey: IAPOBXIXPFDKMG-WHWVFEHNSA-N
• XLogP: 19.24
• TPSA: 562.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 42
• Rotatable Bonds: 36
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2855.27
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	42

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 4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;(4R)-4-[7-[[5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-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 4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;(4R)-4-[7-[[5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-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 158642905) is 4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;(4R)-4-[7-[[5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-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 4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;(4R)-4-[7-[[5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-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 4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;(4R)-4-[7-[[5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-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.Cc1nc(C)n(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)c1C.Cc1ncn(Cc2ccc(COc3cccc4c3CN([C@@H]3CCC(=O)CC3=O)C4=O)cc2)c1C.O=C1CC[C@@H](N2Cc3c(OCc4cc(CN5CCOCC5)no4)cccc3C2=O)C(=O)C1.O=C1CC[C@@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)C1.O=C1CC[C@@H](N2Cc3c(OCc4nc5cc(CN6CCOCC6)ccc5s4)cccc3C2=O)C(=O)C1.O=CO.

What is the InChIKey of 4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;(4R)-4-[7-[[5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-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 IAPOBXIXPFDKMG-WHWVFEHNSA-N. The full InChI is InChI=1S/C28H30N4O4.C28H29N3O4.C27H27N3O5S.C27H27N3O4.C26H28N2O5.C23H25N3O6.CH2O2/c1-28(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;31-18-5-6-22(23(32)13-18)30-15-20-19(27(30)33)2-1-3-24(20)35-16-26-28-21-12-17(4-7-25(21)36-26)14-29-8-10-34-11-9-29;1-17-18(2)29(16-28-17)13-19-6-8-20(9-7-19)15-34-26-5-3-4-22-23(26)14-30(27(22)33)24-11-10-21(31)12-25(24)32;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;27-16-4-5-20(21(28)11-16)26-13-19-18(23(26)29)2-1-3-22(19)31-14-17-10-15(24-32-17)12-25-6-8-30-9-7-25;2-1-3/h4-10,16,23H,11-15,17H2,1-3H3;4-10,25H,11-16H2,1-3H3;1-4,7,12,22H,5-6,8-11,13-16H2;3-9,16,24H,10-15H2,1-2H3;1-7,23H,8-17H2;1-3,10,20H,4-9,11-14H2;1H,(H,2,3)/t;;22-;24-;23-;20-;/m..1111./s1.

What are the key properties of 4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;(4R)-4-[7-[[5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-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?

4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;(4R)-4-[7-[[5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-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 2855.27 g/mol, XLogP of 19.24, 36 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-[(4,5-dimethylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;formic acid;(4R)-4-[7-[[5-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4R)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-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 158642905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).