lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide

C119H132BLiN8O26S — CID 167572946

About lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide

lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide (PubChem CID 167572946) has the molecular formula C119H132BLiN8O26S and a molecular weight of 2140.21 g/mol. Its IUPAC name is lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide.

Molecular Properties

• Compound Name: lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide
• PubChem CID: 167572946
• Molecular Formula: C119H132BLiN8O26S
• Molecular Weight: 2140.21 g/mol
• Exact Mass: 2138.92
• IUPAC Name: lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide
• SMILES: CC(C)(C)OC(=O)NCc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2cc(C)oc2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CNC(=O)OC(C)(C)C)c2)c2cc(C)oc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(C)(=O)=O)c2cc(C)oc2c1.Cc1cc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc2o1.[Li+].[OH-]
• InChI: InChI=1S/C31H34N2O6.C26H26N2O4.C24H22N2O4.C21H22O7S.C17H27BN2O4.Li.H2O/c1-6-36-29(34)17-23-9-7-8-10-27(23)37-19-21-14-25(26-13-20(2)38-28(26)15-21)22-11-12-32-24(16-22)18-33-30(35)39-31(3,4)5;1-3-30-26(29)14-20-6-4-5-7-24(20)31-16-18-11-22(19-8-9-28-21(13-19)15-27)23-10-17(2)32-25(23)12-18;1-15-8-21-20(17-6-7-26-19(11-17)13-25)9-16(10-23(21)30-15)14-29-22-5-3-2-4-18(22)12-24(27)28;1-4-25-21(22)12-16-7-5-6-8-18(16)26-13-15-10-19-17(9-14(2)27-19)20(11-15)28-29(3,23)24;1-15(2,3)22-14(21)20-11-13-10-12(8-9-19-13)18-23-16(4,5)17(6,7)24-18;;/h7-16H,6,17-19H2,1-5H3,(H,33,35);4-13H,3,14-16,27H2,1-2H3;2-11H,12-14,25H2,1H3,(H,27,28);5-11H,4,12-13H2,1-3H3;8-10H,11H2,1-7H3,(H,20,21);;1H2/q;;;;;+1;/p-1
• InChIKey: GDPGVGQPBMWREP-UHFFFAOYSA-M
• XLogP: 18.92
• TPSA: 477.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2140.21
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide?

The IUPAC name of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide (CID 167572946) is lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide.

What is the SMILES notation for lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide?

The canonical SMILES for lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide is CC(C)(C)OC(=O)NCc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2)c2cc(C)oc2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CNC(=O)OC(C)(C)C)c2)c2cc(C)oc2c1.CCOC(=O)Cc1ccccc1OCc1cc(OS(C)(=O)=O)c2cc(C)oc2c1.Cc1cc2c(-c3ccnc(CN)c3)cc(COc3ccccc3CC(=O)O)cc2o1.[Li+].[OH-].

What is the InChIKey of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide?

The InChIKey is GDPGVGQPBMWREP-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H34N2O6.C26H26N2O4.C24H22N2O4.C21H22O7S.C17H27BN2O4.Li.H2O/c1-6-36-29(34)17-23-9-7-8-10-27(23)37-19-21-14-25(26-13-20(2)38-28(26)15-21)22-11-12-32-24(16-22)18-33-30(35)39-31(3,4)5;1-3-30-26(29)14-20-6-4-5-7-24(20)31-16-18-11-22(19-8-9-28-21(13-19)15-27)23-10-17(2)32-25(23)12-18;1-15-8-21-20(17-6-7-26-19(11-17)13-25)9-16(10-23(21)30-15)14-29-22-5-3-2-4-18(22)12-24(27)28;1-4-25-21(22)12-16-7-5-6-8-18(16)26-13-15-10-19-17(9-14(2)27-19)20(11-15)28-29(3,23)24;1-15(2,3)22-14(21)20-11-13-10-12(8-9-19-13)18-23-16(4,5)17(6,7)24-18;;/h7-16H,6,17-19H2,1-5H3,(H,33,35);4-13H,3,14-16,27H2,1-2H3;2-11H,12-14,25H2,1H3,(H,27,28);5-11H,4,12-13H2,1-3H3;8-10H,11H2,1-7H3,(H,20,21);;1H2/q;;;;;+1;/p-1.

What are the key properties of lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide?

lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide has a molecular weight of 2140.21 g/mol, XLogP of 18.92, 35 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]carbamate;ethyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-2-methyl-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[2-methyl-4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-methyl-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide is sourced from PubChem (CID 167572946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).