lithium;4-aminobicyclo[2.2.2]octan-1-ol;6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;bis(ethyl 6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxylate);ethyl 4,6-dichloropyridine-3-carboxylate;methanol;methyl 2-aminoacetate;methyl 2-[[6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]acetate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide;dihydrochloride

C127H168BCl8ILiN22O25- — CID 157132483

About lithium;4-aminobicyclo[2.2.2]octan-1-ol;6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;bis(ethyl 6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxylate);ethyl 4,6-dichloropyridine-3-carboxylate;methanol;methyl 2-aminoacetate;methyl 2-[[6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]acetate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide;dihydrochloride

lithium;4-aminobicyclo[2.2.2]octan-1-ol;6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;bis(ethyl 6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxylate);ethyl 4,6-dichloropyridine-3-carboxylate;methanol;methyl 2-aminoacetate;methyl 2-[[6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]acetate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide;dihydrochloride (PubChem CID 157132483) has the molecular formula C127H168BCl8ILiN22O25- and a molecular weight of 2831.15 g/mol. Its IUPAC name is lithium;4-aminobicyclo[2.2.2]octan-1-ol;6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;bis(ethyl 6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxylate);ethyl 4,6-dichloropyridine-3-carboxylate;methanol;methyl 2-aminoacetate;methyl 2-[[6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]acetate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide;dihydrochloride.

Molecular Properties

• Compound Name: lithium;4-aminobicyclo[2.2.2]octan-1-ol;6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;bis(ethyl 6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxylate);ethyl 4,6-dichloropyridine-3-carboxylate;methanol;methyl 2-aminoacetate;methyl 2-[[6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]acetate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide;dihydrochloride
• PubChem CID: 157132483
• Molecular Formula: C127H168BCl8ILiN22O25-
• Molecular Weight: 2831.15 g/mol
• Exact Mass: 2825.94
• IUPAC Name: lithium;4-aminobicyclo[2.2.2]octan-1-ol;6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;bis(ethyl 6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxylate);ethyl 4,6-dichloropyridine-3-carboxylate;methanol;methyl 2-aminoacetate;methyl 2-[[6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]acetate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide;dihydrochloride
• SMILES: CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.CCC(=O)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(O)(CC1)CC2.CCC(=O)CNC(=O)c1cnc(Cl)cc1NC12CCC(O)(CC1)CC2.CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NC12CCC(O)(CC1)CC2.CCOC(=O)c1cnc(Cl)cc1NC12CCC(O)(CC1)CC2.CO.COC(=O)CN.COC(=O)CNC(=O)c1cnc(Cl)cc1NC12CCC(O)(CC1)CC2.Cl.Cl.NC12CCC(O)(CC1)CC2.[I-].[Li+].[OH-]
• InChI: InChI=1S/C26H28N6O3.C18H24ClN3O3.C17H22ClN3O4.2C16H21ClN2O3.C14H16BN3O2.C8H7Cl2NO2.C8H15NO.C3H7NO2.CH4O.2ClH.HI.Li.H2O/c1-2-19(33)15-29-24(34)20-16-28-22(23-4-3-18-11-17(13-27)14-30-32(18)23)12-21(20)31-25-5-8-26(35,9-6-25)10-7-25;1-2-12(23)10-21-16(24)13-11-20-15(19)9-14(13)22-17-3-6-18(25,7-4-17)8-5-17;1-25-14(22)10-20-15(23)11-9-19-13(18)8-12(11)21-16-2-5-17(24,6-3-16)7-4-16;2*1-2-22-14(20)11-10-18-13(17)9-12(11)19-15-3-6-16(21,7-4-15)8-5-15;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-2-13-8(12)5-4-11-7(10)3-6(5)9;9-7-1-4-8(10,5-2-7)6-3-7;1-6-3(5)2-4;1-2;;;;;/h3-4,11-12,14,16,35H,2,5-10,15H2,1H3,(H,28,31)(H,29,34);9,11,25H,2-8,10H2,1H3,(H,20,22)(H,21,24);8-9,24H,2-7,10H2,1H3,(H,19,21)(H,20,23);2*9-10,21H,2-8H2,1H3,(H,18,19);5-7,9H,1-4H3;3-4H,2H2,1H3;10H,1-6,9H2;2,4H2,1H3;2H,1H3;3*1H;;1H2/q;;;;;;;;;;;;;+1;/p-2
• InChIKey: NOGSINDEQCDMAF-UHFFFAOYSA-L
• XLogP: 12.38
• TPSA: 714.72 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 44
• Rotatable Bonds: 30
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2831.15
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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;4-aminobicyclo[2.2.2]octan-1-ol;6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;bis(ethyl 6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxylate);ethyl 4,6-dichloropyridine-3-carboxylate;methanol;methyl 2-aminoacetate;methyl 2-[[6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]acetate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide;dihydrochloride?

The IUPAC name of lithium;4-aminobicyclo[2.2.2]octan-1-ol;6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;bis(ethyl 6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxylate);ethyl 4,6-dichloropyridine-3-carboxylate;methanol;methyl 2-aminoacetate;methyl 2-[[6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]acetate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide;dihydrochloride (CID 157132483) is lithium;4-aminobicyclo[2.2.2]octan-1-ol;6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;bis(ethyl 6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxylate);ethyl 4,6-dichloropyridine-3-carboxylate;methanol;methyl 2-aminoacetate;methyl 2-[[6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]acetate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide;dihydrochloride.

What is the SMILES notation for lithium;4-aminobicyclo[2.2.2]octan-1-ol;6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;bis(ethyl 6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxylate);ethyl 4,6-dichloropyridine-3-carboxylate;methanol;methyl 2-aminoacetate;methyl 2-[[6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]acetate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide;dihydrochloride?

The canonical SMILES for lithium;4-aminobicyclo[2.2.2]octan-1-ol;6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;bis(ethyl 6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxylate);ethyl 4,6-dichloropyridine-3-carboxylate;methanol;methyl 2-aminoacetate;methyl 2-[[6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]acetate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide;dihydrochloride is CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.CCC(=O)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(O)(CC1)CC2.CCC(=O)CNC(=O)c1cnc(Cl)cc1NC12CCC(O)(CC1)CC2.CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NC12CCC(O)(CC1)CC2.CCOC(=O)c1cnc(Cl)cc1NC12CCC(O)(CC1)CC2.CO.COC(=O)CN.COC(=O)CNC(=O)c1cnc(Cl)cc1NC12CCC(O)(CC1)CC2.Cl.Cl.NC12CCC(O)(CC1)CC2.[I-].[Li+].[OH-].

What is the InChIKey of lithium;4-aminobicyclo[2.2.2]octan-1-ol;6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;bis(ethyl 6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxylate);ethyl 4,6-dichloropyridine-3-carboxylate;methanol;methyl 2-aminoacetate;methyl 2-[[6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]acetate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide;dihydrochloride?

The InChIKey is NOGSINDEQCDMAF-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H28N6O3.C18H24ClN3O3.C17H22ClN3O4.2C16H21ClN2O3.C14H16BN3O2.C8H7Cl2NO2.C8H15NO.C3H7NO2.CH4O.2ClH.HI.Li.H2O/c1-2-19(33)15-29-24(34)20-16-28-22(23-4-3-18-11-17(13-27)14-30-32(18)23)12-21(20)31-25-5-8-26(35,9-6-25)10-7-25;1-2-12(23)10-21-16(24)13-11-20-15(19)9-14(13)22-17-3-6-18(25,7-4-17)8-5-17;1-25-14(22)10-20-15(23)11-9-19-13(18)8-12(11)21-16-2-5-17(24,6-3-16)7-4-16;2*1-2-22-14(20)11-10-18-13(17)9-12(11)19-15-3-6-16(21,7-4-15)8-5-15;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-2-13-8(12)5-4-11-7(10)3-6(5)9;9-7-1-4-8(10,5-2-7)6-3-7;1-6-3(5)2-4;1-2;;;;;/h3-4,11-12,14,16,35H,2,5-10,15H2,1H3,(H,28,31)(H,29,34);9,11,25H,2-8,10H2,1H3,(H,20,22)(H,21,24);8-9,24H,2-7,10H2,1H3,(H,19,21)(H,20,23);2*9-10,21H,2-8H2,1H3,(H,18,19);5-7,9H,1-4H3;3-4H,2H2,1H3;10H,1-6,9H2;2,4H2,1H3;2H,1H3;3*1H;;1H2/q;;;;;;;;;;;;;+1;/p-2.

What are the key properties of lithium;4-aminobicyclo[2.2.2]octan-1-ol;6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;bis(ethyl 6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxylate);ethyl 4,6-dichloropyridine-3-carboxylate;methanol;methyl 2-aminoacetate;methyl 2-[[6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]acetate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide;dihydrochloride?

lithium;4-aminobicyclo[2.2.2]octan-1-ol;6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;bis(ethyl 6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxylate);ethyl 4,6-dichloropyridine-3-carboxylate;methanol;methyl 2-aminoacetate;methyl 2-[[6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]acetate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide;dihydrochloride has a molecular weight of 2831.15 g/mol, XLogP of 12.38, 30 rotatable bonds, 17 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-aminobicyclo[2.2.2]octan-1-ol;6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxobutyl)pyridine-3-carboxamide;bis(ethyl 6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxylate);ethyl 4,6-dichloropyridine-3-carboxylate;methanol;methyl 2-aminoacetate;methyl 2-[[6-chloro-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]acetate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydroxide;iodide;dihydrochloride is sourced from PubChem (CID 157132483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).