lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-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-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-iodo-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide

C128H146BF3ILiN8O24 — CID 160545983

About lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-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-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-iodo-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide

lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-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-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-iodo-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 160545983) has the molecular formula C128H146BF3ILiN8O24 and a molecular weight of 2382.26 g/mol. Its IUPAC name is lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-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-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-iodo-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-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-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-iodo-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 160545983
• Molecular Formula: C128H146BF3ILiN8O24
• Molecular Weight: 2382.26 g/mol
• Exact Mass: 2380.97
• IUPAC Name: lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-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-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-iodo-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: CC(C)(C)OC(=O)NCc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CCCc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3ccnc(CN)c3)c2o1.CCCc1cc2cc(COc3ccccc3CC(=O)OCC)cc(-c3ccnc(CN)c3)c2o1.CCCc1cc2cc(COc3ccccc3CC(=O)OCC)cc(-c3ccnc(CNC(=O)OC(C)(C)C)c3)c2o1.CCCc1cc2cc(COc3ccccc3CC(=O)OCC)cc(I)c2o1.O=CC(F)(F)F.[Li+].[OH-]
• InChI: InChI=1S/C33H38N2O6.C28H30N2O4.C26H26N2O4.C22H23IO4.C17H27BN2O4.C2HF3O.Li.H2O/c1-6-10-27-18-25-15-22(21-39-29-12-9-8-11-24(29)19-30(36)38-7-2)16-28(31(25)40-27)23-13-14-34-26(17-23)20-35-32(37)41-33(3,4)5;1-3-7-24-15-22-12-19(13-25(28(22)34-24)20-10-11-30-23(14-20)17-29)18-33-26-9-6-5-8-21(26)16-27(31)32-4-2;1-2-5-22-13-20-10-17(16-31-24-7-4-3-6-19(24)14-25(29)30)11-23(26(20)32-22)18-8-9-28-21(12-18)15-27;1-3-7-18-12-17-10-15(11-19(23)22(17)27-18)14-26-20-9-6-5-8-16(20)13-21(24)25-4-2;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;3-2(4,5)1-6;;/h8-9,11-18H,6-7,10,19-21H2,1-5H3,(H,35,37);5-6,8-15H,3-4,7,16-18,29H2,1-2H3;3-4,6-13H,2,5,14-16,27H2,1H3,(H,29,30);5-6,8-12H,3-4,7,13-14H2,1-2H3;8-10H,11H2,1-7H3,(H,20,21);1H;;1H2/q;;;;;;+1;/p-1
• InChIKey: QXKYCAMLSQSVMN-UHFFFAOYSA-M
• XLogP: 23.51
• TPSA: 451.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 41
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2382.26
LogP ≤ 5	23.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-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-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-iodo-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

The IUPAC name of lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-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-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-iodo-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide (CID 160545983) is lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-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-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-iodo-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide.

What is the SMILES notation for lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-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-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-iodo-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

The canonical SMILES for lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-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-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-iodo-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide is CC(C)(C)OC(=O)NCc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CCCc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3ccnc(CN)c3)c2o1.CCCc1cc2cc(COc3ccccc3CC(=O)OCC)cc(-c3ccnc(CN)c3)c2o1.CCCc1cc2cc(COc3ccccc3CC(=O)OCC)cc(-c3ccnc(CNC(=O)OC(C)(C)C)c3)c2o1.CCCc1cc2cc(COc3ccccc3CC(=O)OCC)cc(I)c2o1.O=CC(F)(F)F.[Li+].[OH-].

What is the InChIKey of lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-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-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-iodo-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

The InChIKey is QXKYCAMLSQSVMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H38N2O6.C28H30N2O4.C26H26N2O4.C22H23IO4.C17H27BN2O4.C2HF3O.Li.H2O/c1-6-10-27-18-25-15-22(21-39-29-12-9-8-11-24(29)19-30(36)38-7-2)16-28(31(25)40-27)23-13-14-34-26(17-23)20-35-32(37)41-33(3,4)5;1-3-7-24-15-22-12-19(13-25(28(22)34-24)20-10-11-30-23(14-20)17-29)18-33-26-9-6-5-8-21(26)16-27(31)32-4-2;1-2-5-22-13-20-10-17(16-31-24-7-4-3-6-19(24)14-25(29)30)11-23(26(20)32-22)18-8-9-28-21(12-18)15-27;1-3-7-18-12-17-10-15(11-19(23)22(17)27-18)14-26-20-9-6-5-8-16(20)13-21(24)25-4-2;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;3-2(4,5)1-6;;/h8-9,11-18H,6-7,10,19-21H2,1-5H3,(H,35,37);5-6,8-15H,3-4,7,16-18,29H2,1-2H3;3-4,6-13H,2,5,14-16,27H2,1H3,(H,29,30);5-6,8-12H,3-4,7,13-14H2,1-2H3;8-10H,11H2,1-7H3,(H,20,21);1H;;1H2/q;;;;;;+1;/p-1.

What are the key properties of lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-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-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-iodo-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-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-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-iodo-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 2382.26 g/mol, XLogP of 23.51, 41 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-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-[[7-[2-(aminomethyl)-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-iodo-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetate;ethyl 2-[2-[[7-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 160545983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).