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

C157H161F3N14O27 — CID 160517753

About 4-[7-[[4-[(4-tert-butylimidazol-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;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;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-[7-[[4-[(4-tert-butylimidazol-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;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;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 (PubChem CID 160517753) has the molecular formula C157H161F3N14O27 and a molecular weight of 2733.08 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;4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;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.

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;4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;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
• PubChem CID: 160517753
• Molecular Formula: C157H161F3N14O27
• Molecular Weight: 2733.08 g/mol
• Exact Mass: 2731.16
• IUPAC Name: 4-[7-[[4-[(4-tert-butylimidazol-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;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;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
• 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.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
• InChI: InChI=1S/C30H28N2O4.C29H31N3O4.C27H27F3N2O4.C27H30N2O5.C26H28N2O5.C18H17N3O5/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;1-29(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;29-20-8-9-23(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/h1-11,27H,12-19H2;4-10,16,18,24H,11-15,17H2,1-3H3;1,3-4,6-9,22,25H,2,5,10-16H2;2-8H,9-18H2,1H3;1-7,23H,8-17H2;2-4,14H,5-9H2,1H3/t;;22?,25-;27-;23-;/m..000./s1
• InChIKey: QTWKBXALXZVJAO-PEEFAUGLSA-N
• XLogP: 20.80
• TPSA: 470.24 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 34
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2733.08
LogP ≤ 5	20.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

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

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;4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;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 (CID 160517753) is 4-[7-[[4-[(4-tert-butylimidazol-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;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;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.

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;4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;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?

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;4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;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 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.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.

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;4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;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?

The InChIKey is QTWKBXALXZVJAO-PEEFAUGLSA-N. The full InChI is InChI=1S/C30H28N2O4.C29H31N3O4.C27H27F3N2O4.C27H30N2O5.C26H28N2O5.C18H17N3O5/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;1-29(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;29-20-8-9-23(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/h1-11,27H,12-19H2;4-10,16,18,24H,11-15,17H2,1-3H3;1,3-4,6-9,22,25H,2,5,10-16H2;2-8H,9-18H2,1H3;1-7,23H,8-17H2;2-4,14H,5-9H2,1H3/t;;22?,25-;27-;23-;/m..000./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;4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;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-[7-[[4-[(4-tert-butylimidazol-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;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;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 has a molecular weight of 2733.08 g/mol, XLogP of 20.80, 34 rotatable bonds, 0 hydrogen bond donors, and 35 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;4-[7-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;(4S)-4-methyl-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;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 is sourced from PubChem (CID 160517753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).