lithium;2-isocyanoacetic acid;2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 5-[(2-isocyanoacetyl)amino]-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylate;hydroxide

C67H61LiN16O16 — CID 165002727

About lithium;2-isocyanoacetic acid;2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 5-[(2-isocyanoacetyl)amino]-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylate;hydroxide

lithium;2-isocyanoacetic acid;2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 5-[(2-isocyanoacetyl)amino]-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylate;hydroxide (PubChem CID 165002727) has the molecular formula C67H61LiN16O16 and a molecular weight of 1353.26 g/mol. Its IUPAC name is lithium;2-isocyanoacetic acid;2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 5-[(2-isocyanoacetyl)amino]-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;2-isocyanoacetic acid;2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 5-[(2-isocyanoacetyl)amino]-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylate;hydroxide
• PubChem CID: 165002727
• Molecular Formula: C67H61LiN16O16
• Molecular Weight: 1353.26 g/mol
• Exact Mass: 1352.46
• IUPAC Name: lithium;2-isocyanoacetic acid;2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 5-[(2-isocyanoacetyl)amino]-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylate;hydroxide
• SMILES: COC(=O)c1cnc(Nc2ccc(OC)cc2)c(N)c1.[C-]#[N+]CC(=O)Nc1cc(C(=O)OC)cnc1Nc1ccc(OC)cc1.[C-]#[N+]CC(=O)O.[C-]#[N+]Cc1nc2cc(C(=O)O)cnc2n1-c1ccc(OC)cc1.[C-]#[N+]Cc1nc2cc(C(=O)OC)cnc2n1-c1ccc(OC)cc1.[Li+].[OH-]
• InChI: InChI=1S/C17H16N4O4.C17H14N4O3.C16H12N4O3.C14H15N3O3.C3H3NO2.Li.H2O/c1-18-10-15(22)21-14-8-11(17(23)25-3)9-19-16(14)20-12-4-6-13(24-2)7-5-12;1-18-10-15-20-14-8-11(17(22)24-3)9-19-16(14)21(15)12-4-6-13(23-2)7-5-12;1-17-9-14-19-13-7-10(16(21)22)8-18-15(13)20(14)11-3-5-12(23-2)6-4-11;1-19-11-5-3-10(4-6-11)17-13-12(15)7-9(8-16-13)14(18)20-2;1-4-2-3(5)6;;/h4-9H,10H2,2-3H3,(H,19,20)(H,21,22);4-9H,10H2,2-3H3;3-8H,9H2,2H3,(H,21,22);3-8H,15H2,1-2H3,(H,16,17);2H2,(H,5,6);;1H2/q;;;;;+1;/p-1
• InChIKey: IMPNEGHEWKEYJM-UHFFFAOYSA-M
• XLogP: 6.68
• TPSA: 404.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1353.26
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-isocyanoacetic acid;2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 5-[(2-isocyanoacetyl)amino]-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylate;hydroxide?

The IUPAC name of lithium;2-isocyanoacetic acid;2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 5-[(2-isocyanoacetyl)amino]-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylate;hydroxide (CID 165002727) is lithium;2-isocyanoacetic acid;2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 5-[(2-isocyanoacetyl)amino]-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylate;hydroxide.

What is the SMILES notation for lithium;2-isocyanoacetic acid;2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 5-[(2-isocyanoacetyl)amino]-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylate;hydroxide?

The canonical SMILES for lithium;2-isocyanoacetic acid;2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 5-[(2-isocyanoacetyl)amino]-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylate;hydroxide is COC(=O)c1cnc(Nc2ccc(OC)cc2)c(N)c1.[C-]#[N+]CC(=O)Nc1cc(C(=O)OC)cnc1Nc1ccc(OC)cc1.[C-]#[N+]CC(=O)O.[C-]#[N+]Cc1nc2cc(C(=O)O)cnc2n1-c1ccc(OC)cc1.[C-]#[N+]Cc1nc2cc(C(=O)OC)cnc2n1-c1ccc(OC)cc1.[Li+].[OH-].

What is the InChIKey of lithium;2-isocyanoacetic acid;2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 5-[(2-isocyanoacetyl)amino]-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylate;hydroxide?

The InChIKey is IMPNEGHEWKEYJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N4O4.C17H14N4O3.C16H12N4O3.C14H15N3O3.C3H3NO2.Li.H2O/c1-18-10-15(22)21-14-8-11(17(23)25-3)9-19-16(14)20-12-4-6-13(24-2)7-5-12;1-18-10-15-20-14-8-11(17(22)24-3)9-19-16(14)21(15)12-4-6-13(23-2)7-5-12;1-17-9-14-19-13-7-10(16(21)22)8-18-15(13)20(14)11-3-5-12(23-2)6-4-11;1-19-11-5-3-10(4-6-11)17-13-12(15)7-9(8-16-13)14(18)20-2;1-4-2-3(5)6;;/h4-9H,10H2,2-3H3,(H,19,20)(H,21,22);4-9H,10H2,2-3H3;3-8H,9H2,2H3,(H,21,22);3-8H,15H2,1-2H3,(H,16,17);2H2,(H,5,6);;1H2/q;;;;;+1;/p-1.

What are the key properties of lithium;2-isocyanoacetic acid;2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 5-[(2-isocyanoacetyl)amino]-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylate;hydroxide?

lithium;2-isocyanoacetic acid;2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 5-[(2-isocyanoacetyl)amino]-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylate;hydroxide has a molecular weight of 1353.26 g/mol, XLogP of 6.68, 19 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-isocyanoacetic acid;2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylic acid;methyl 5-amino-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 5-[(2-isocyanoacetyl)amino]-6-(4-methoxyanilino)pyridine-3-carboxylate;methyl 2-(isocyanomethyl)-3-(4-methoxyphenyl)imidazo[4,5-b]pyridine-6-carboxylate;hydroxide is sourced from PubChem (CID 165002727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).