4-[7-[[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidine-1-carboxylate;4-[7-[[4-(cyclohexylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(5-piperidin-1-yl-1-benzofuran-2-yl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride

C172H185ClN12O32 — CID 159415217

About 4-[7-[[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidine-1-carboxylate;4-[7-[[4-(cyclohexylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(5-piperidin-1-yl-1-benzofuran-2-yl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride

4-[7-[[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidine-1-carboxylate;4-[7-[[4-(cyclohexylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(5-piperidin-1-yl-1-benzofuran-2-yl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride (PubChem CID 159415217) has the molecular formula C172H185ClN12O32 and a molecular weight of 2967.88 g/mol. Its IUPAC name is 4-[7-[[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidine-1-carboxylate;4-[7-[[4-(cyclohexylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(5-piperidin-1-yl-1-benzofuran-2-yl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride.

Molecular Properties

• Compound Name: 4-[7-[[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidine-1-carboxylate;4-[7-[[4-(cyclohexylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(5-piperidin-1-yl-1-benzofuran-2-yl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride
• PubChem CID: 159415217
• Molecular Formula: C172H185ClN12O32
• Molecular Weight: 2967.88 g/mol
• Exact Mass: 2965.29
• IUPAC Name: 4-[7-[[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidine-1-carboxylate;4-[7-[[4-(cyclohexylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(5-piperidin-1-yl-1-benzofuran-2-yl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.C[C@@H]1CN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)C[C@H](C)O1.Cl.Nc1cc[n+](Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)cc1.O=C1CCC(N2Cc3c(OCc4cc5cc(CN6CCOCC6)ccc5o4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4cc5cc(N6CCCCC6)ccc5o4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CC5CCCCC5)cc4)cccc3C2=O)C(=O)C1.O=C[O-]
• InChI: InChI=1S/C32H38N2O6.C28H28N2O6.C28H28N2O5.C28H32N2O5.C28H31NO4.C27H25N3O4.CH2O2.ClH/c1-32(2,3)40-31(38)33-15-13-22(14-16-33)17-21-7-9-23(10-8-21)20-39-29-6-4-5-25-26(29)19-34(30(25)37)27-12-11-24(35)18-28(27)36;31-20-5-6-24(25(32)14-20)30-16-23-22(28(30)33)2-1-3-27(23)35-17-21-13-19-12-18(4-7-26(19)36-21)15-29-8-10-34-11-9-29;31-20-8-9-24(25(32)15-20)30-16-23-22(28(30)33)5-4-6-27(23)34-17-21-14-18-13-19(7-10-26(18)35-21)29-11-2-1-3-12-29;1-18-13-29(14-19(2)35-18)15-20-6-8-21(9-7-20)17-34-27-5-3-4-23-24(27)16-30(28(23)33)25-11-10-22(31)12-26(25)32;30-22-13-14-25(26(31)16-22)29-17-24-23(28(29)32)7-4-8-27(24)33-18-21-11-9-20(10-12-21)15-19-5-2-1-3-6-19;28-20-10-12-29(13-11-20)15-18-4-6-19(7-5-18)17-34-26-3-1-2-22-23(26)16-30(27(22)33)24-9-8-21(31)14-25(24)32;2-1-3;/h4-10,22,27H,11-20H2,1-3H3;1-4,7,12-13,24H,5-6,8-11,14-17H2;4-7,10,13-14,24H,1-3,8-9,11-12,15-17H2;3-9,18-19,25H,10-17H2,1-2H3;4,7-12,19,25H,1-3,5-6,13-18H2;1-7,10-13,24,28H,8-9,14-17H2;1H,(H,2,3);1H/t;;;18-,19+,25?
• InChIKey: YKQDWJNKYFJFKY-MUTSYDDWSA-N
• XLogP: 23.42
• TPSA: 536.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 35
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2967.88
LogP ≤ 5	23.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidine-1-carboxylate;4-[7-[[4-(cyclohexylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(5-piperidin-1-yl-1-benzofuran-2-yl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride?

The IUPAC name of 4-[7-[[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidine-1-carboxylate;4-[7-[[4-(cyclohexylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(5-piperidin-1-yl-1-benzofuran-2-yl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride (CID 159415217) is 4-[7-[[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidine-1-carboxylate;4-[7-[[4-(cyclohexylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(5-piperidin-1-yl-1-benzofuran-2-yl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride.

What is the SMILES notation for 4-[7-[[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidine-1-carboxylate;4-[7-[[4-(cyclohexylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(5-piperidin-1-yl-1-benzofuran-2-yl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride?

The canonical SMILES for 4-[7-[[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidine-1-carboxylate;4-[7-[[4-(cyclohexylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(5-piperidin-1-yl-1-benzofuran-2-yl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride is CC(C)(C)OC(=O)N1CCC(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.C[C@@H]1CN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)C[C@H](C)O1.Cl.Nc1cc[n+](Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)cc1.O=C1CCC(N2Cc3c(OCc4cc5cc(CN6CCOCC6)ccc5o4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4cc5cc(N6CCCCC6)ccc5o4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CC5CCCCC5)cc4)cccc3C2=O)C(=O)C1.O=C[O-].

What is the InChIKey of 4-[7-[[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidine-1-carboxylate;4-[7-[[4-(cyclohexylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(5-piperidin-1-yl-1-benzofuran-2-yl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride?

The InChIKey is YKQDWJNKYFJFKY-MUTSYDDWSA-N. The full InChI is InChI=1S/C32H38N2O6.C28H28N2O6.C28H28N2O5.C28H32N2O5.C28H31NO4.C27H25N3O4.CH2O2.ClH/c1-32(2,3)40-31(38)33-15-13-22(14-16-33)17-21-7-9-23(10-8-21)20-39-29-6-4-5-25-26(29)19-34(30(25)37)27-12-11-24(35)18-28(27)36;31-20-5-6-24(25(32)14-20)30-16-23-22(28(30)33)2-1-3-27(23)35-17-21-13-19-12-18(4-7-26(19)36-21)15-29-8-10-34-11-9-29;31-20-8-9-24(25(32)15-20)30-16-23-22(28(30)33)5-4-6-27(23)34-17-21-14-18-13-19(7-10-26(18)35-21)29-11-2-1-3-12-29;1-18-13-29(14-19(2)35-18)15-20-6-8-21(9-7-20)17-34-27-5-3-4-23-24(27)16-30(28(23)33)25-11-10-22(31)12-26(25)32;30-22-13-14-25(26(31)16-22)29-17-24-23(28(29)32)7-4-8-27(24)33-18-21-11-9-20(10-12-21)15-19-5-2-1-3-6-19;28-20-10-12-29(13-11-20)15-18-4-6-19(7-5-18)17-34-26-3-1-2-22-23(26)16-30(27(22)33)24-9-8-21(31)14-25(24)32;2-1-3;/h4-10,22,27H,11-20H2,1-3H3;1-4,7,12-13,24H,5-6,8-11,14-17H2;4-7,10,13-14,24H,1-3,8-9,11-12,15-17H2;3-9,18-19,25H,10-17H2,1-2H3;4,7-12,19,25H,1-3,5-6,13-18H2;1-7,10-13,24,28H,8-9,14-17H2;1H,(H,2,3);1H/t;;;18-,19+,25?;;;;.

What are the key properties of 4-[7-[[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidine-1-carboxylate;4-[7-[[4-(cyclohexylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(5-piperidin-1-yl-1-benzofuran-2-yl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride?

4-[7-[[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidine-1-carboxylate;4-[7-[[4-(cyclohexylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(5-piperidin-1-yl-1-benzofuran-2-yl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride has a molecular weight of 2967.88 g/mol, XLogP of 23.42, 35 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[(4-aminopyridin-1-ium-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidine-1-carboxylate;4-[7-[[4-(cyclohexylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[5-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(5-piperidin-1-yl-1-benzofuran-2-yl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride is sourced from PubChem (CID 159415217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).