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-[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;formate

C116H121N9O22 — CID 161396901

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-[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;formate

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-[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;formate (PubChem CID 161396901) has the molecular formula C116H121N9O22 and a molecular weight of 1993.28 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-[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;formate.

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-[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;formate
• PubChem CID: 161396901
• Molecular Formula: C116H121N9O22
• Molecular Weight: 1993.28 g/mol
• Exact Mass: 1991.86
• 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-[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;formate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.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=C[O-]
• InChI: InChI=1S/C31H36N2O6.C29H30N2O5.C28H28N2O5.C27H25N3O4.CH2O2/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;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/h4-10,22,26H,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;1-7,10-13,24,28H,8-9,14-17H2;1H,(H,2,3)
• InChIKey: VTSIHZJLAHBGKV-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 387.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1993.28
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

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-[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;formate?

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-[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;formate (CID 161396901) 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-[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;formate.

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-[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;formate?

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-[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;formate is CC(C)(C)OC(=O)N1CCC(c2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.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=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-[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;formate?

The InChIKey is VTSIHZJLAHBGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6.C29H30N2O5.C28H28N2O5.C27H25N3O4.CH2O2/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;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/h4-10,22,26H,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;1-7,10-13,24,28H,8-9,14-17H2;1H,(H,2,3).

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-[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;formate?

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-[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;formate has a molecular weight of 1993.28 g/mol, XLogP of 15.52, 22 rotatable bonds, 1 hydrogen bond donors, and 25 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-[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;formate is sourced from PubChem (CID 161396901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).