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]piperidine-1-carboxylate;4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]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;4-[3-oxo-7-[[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(4-piperidin-4-ylphenyl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride

C170H182ClN13O31 — CID 158630357

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]piperidine-1-carboxylate;4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]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;4-[3-oxo-7-[[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(4-piperidin-4-ylphenyl)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]piperidine-1-carboxylate;4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]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;4-[3-oxo-7-[[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(4-piperidin-4-ylphenyl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride (PubChem CID 158630357) has the molecular formula C170H182ClN13O31 and a molecular weight of 2938.84 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]piperidine-1-carboxylate;4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]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;4-[3-oxo-7-[[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(4-piperidin-4-ylphenyl)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]piperidine-1-carboxylate;4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]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;4-[3-oxo-7-[[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(4-piperidin-4-ylphenyl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride
• PubChem CID: 158630357
• Molecular Formula: C170H182ClN13O31
• Molecular Weight: 2938.84 g/mol
• Exact Mass: 2936.28
• 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]piperidine-1-carboxylate;4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]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;4-[3-oxo-7-[[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(4-piperidin-4-ylphenyl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.Cl.Nc1cc[n+](Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)cc1.O=C1CCC(N2Cc3c(OCc4cc5cc(CN6CCCCC6)ccc5o4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4cc5cc(N6CCCCC6)ccc5o4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(C5CCNCC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CCCN5CCOCC5)cc4)cccc3C2=O)C(=O)C1.O=C[O-]
• InChI: InChI=1S/C31H36N2O6.C29H30N2O5.C28H28N2O5.C28H32N2O5.C27H25N3O4.C26H28N2O4.CH2O2.ClH/c1-31(2,3)39-30(37)32-15-13-22(14-16-32)21-9-7-20(8-10-21)19-38-28-6-4-5-24-25(28)18-33(29(24)36)26-12-11-23(34)17-27(26)35;32-21-8-9-25(26(33)15-21)31-17-24-23(29(31)34)5-4-6-28(24)35-18-22-14-20-13-19(7-10-27(20)36-22)16-30-11-2-1-3-12-30;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;31-22-10-11-25(26(32)17-22)30-18-24-23(28(30)33)4-1-5-27(24)35-19-21-8-6-20(7-9-21)3-2-12-29-13-15-34-16-14-29;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;29-20-8-9-23(24(30)14-20)28-15-22-21(26(28)31)2-1-3-25(22)32-16-17-4-6-18(7-5-17)19-10-12-27-13-11-19;2-1-3;/h4-10,22,26H,11-19H2,1-3H3;4-7,10,13-14,25H,1-3,8-9,11-12,15-18H2;4-7,10,13-14,24H,1-3,8-9,11-12,15-17H2;1,4-9,25H,2-3,10-19H2;1-7,10-13,24,28H,8-9,14-17H2;1-7,19,23,27H,8-16H2;1H,(H,2,3);1H
• InChIKey: WCIIOIGLHSFBKZ-UHFFFAOYSA-N
• XLogP: 22.49
• TPSA: 538.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 36
• Rotatable Bonds: 35
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2938.84
LogP ≤ 5	22.49
H-Bond Donors ≤ 5	2
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]piperidine-1-carboxylate;4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]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;4-[3-oxo-7-[[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(4-piperidin-4-ylphenyl)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]piperidine-1-carboxylate;4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]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;4-[3-oxo-7-[[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(4-piperidin-4-ylphenyl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride (CID 158630357) 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]piperidine-1-carboxylate;4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]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;4-[3-oxo-7-[[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(4-piperidin-4-ylphenyl)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]piperidine-1-carboxylate;4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]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;4-[3-oxo-7-[[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(4-piperidin-4-ylphenyl)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]piperidine-1-carboxylate;4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]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;4-[3-oxo-7-[[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(4-piperidin-4-ylphenyl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride is CC(C)(C)OC(=O)N1CCC(c2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.Cl.Nc1cc[n+](Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)cc1.O=C1CCC(N2Cc3c(OCc4cc5cc(CN6CCCCC6)ccc5o4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4cc5cc(N6CCCCC6)ccc5o4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(C5CCNCC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CCCN5CCOCC5)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]piperidine-1-carboxylate;4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]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;4-[3-oxo-7-[[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(4-piperidin-4-ylphenyl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride?

The InChIKey is WCIIOIGLHSFBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6.C29H30N2O5.C28H28N2O5.C28H32N2O5.C27H25N3O4.C26H28N2O4.CH2O2.ClH/c1-31(2,3)39-30(37)32-15-13-22(14-16-32)21-9-7-20(8-10-21)19-38-28-6-4-5-24-25(28)18-33(29(24)36)26-12-11-23(34)17-27(26)35;32-21-8-9-25(26(33)15-21)31-17-24-23(29(31)34)5-4-6-28(24)35-18-22-14-20-13-19(7-10-27(20)36-22)16-30-11-2-1-3-12-30;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;31-22-10-11-25(26(32)17-22)30-18-24-23(28(30)33)4-1-5-27(24)35-19-21-8-6-20(7-9-21)3-2-12-29-13-15-34-16-14-29;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;29-20-8-9-23(24(30)14-20)28-15-22-21(26(28)31)2-1-3-25(22)32-16-17-4-6-18(7-5-17)19-10-12-27-13-11-19;2-1-3;/h4-10,22,26H,11-19H2,1-3H3;4-7,10,13-14,25H,1-3,8-9,11-12,15-18H2;4-7,10,13-14,24H,1-3,8-9,11-12,15-17H2;1,4-9,25H,2-3,10-19H2;1-7,10-13,24,28H,8-9,14-17H2;1-7,19,23,27H,8-16H2;1H,(H,2,3);1H.

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]piperidine-1-carboxylate;4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]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;4-[3-oxo-7-[[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(4-piperidin-4-ylphenyl)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]piperidine-1-carboxylate;4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]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;4-[3-oxo-7-[[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(4-piperidin-4-ylphenyl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride has a molecular weight of 2938.84 g/mol, XLogP of 22.49, 35 rotatable bonds, 2 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]piperidine-1-carboxylate;4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]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;4-[3-oxo-7-[[5-(piperidin-1-ylmethyl)-1-benzofuran-2-yl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[(4-piperidin-4-ylphenyl)methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate;hydrochloride is sourced from PubChem (CID 158630357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).