sodium;methane;(2-methoxyphenyl)boronic acid;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide

C65H82BClN9NaO12 — CID 161392371

About sodium;methane;(2-methoxyphenyl)boronic acid;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide

sodium;methane;(2-methoxyphenyl)boronic acid;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide (PubChem CID 161392371) has the molecular formula C65H82BClN9NaO12 and a molecular weight of 1250.68 g/mol. Its IUPAC name is sodium;methane;(2-methoxyphenyl)boronic acid;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide.

Molecular Properties

• Compound Name: sodium;methane;(2-methoxyphenyl)boronic acid;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide
• PubChem CID: 161392371
• Molecular Formula: C65H82BClN9NaO12
• Molecular Weight: 1250.68 g/mol
• Exact Mass: 1249.58
• IUPAC Name: sodium;methane;(2-methoxyphenyl)boronic acid;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide
• SMILES: C.C.C.COC(=O)c1ccc2nc(-c3ccccc3OC)c(N(C)C(C)C)nc2c1.COC(=O)c1ccc2nc(Cl)c(N(C)C(C)C)nc2c1.COc1ccccc1-c1nc2ccc(C(=O)O)cc2nc1N(C)C(C)C.COc1ccccc1B(O)O.[Na+].[OH-]
• InChI: InChI=1S/C21H23N3O3.C20H21N3O3.C14H16ClN3O2.C7H9BO3.3CH4.Na.H2O/c1-13(2)24(3)20-19(15-8-6-7-9-18(15)26-4)22-16-11-10-14(21(25)27-5)12-17(16)23-20;1-12(2)23(3)19-18(14-7-5-6-8-17(14)26-4)21-15-10-9-13(20(24)25)11-16(15)22-19;1-8(2)18(3)13-12(15)16-10-6-5-9(14(19)20-4)7-11(10)17-13;1-11-7-5-3-2-4-6(7)8(9)10;;;;;/h6-13H,1-5H3;5-12H,1-4H3,(H,24,25);5-8H,1-4H3;2-5,9-10H,1H3;3*1H4;;1H2/q;;;;;;;+1;/p-1
• InChIKey: VTDPGRKYZVYTFT-UHFFFAOYSA-M
• XLogP: 8.81
• TPSA: 275.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.68
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;methane;(2-methoxyphenyl)boronic acid;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide?

The IUPAC name of sodium;methane;(2-methoxyphenyl)boronic acid;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide (CID 161392371) is sodium;methane;(2-methoxyphenyl)boronic acid;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide.

What is the SMILES notation for sodium;methane;(2-methoxyphenyl)boronic acid;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide?

The canonical SMILES for sodium;methane;(2-methoxyphenyl)boronic acid;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide is C.C.C.COC(=O)c1ccc2nc(-c3ccccc3OC)c(N(C)C(C)C)nc2c1.COC(=O)c1ccc2nc(Cl)c(N(C)C(C)C)nc2c1.COc1ccccc1-c1nc2ccc(C(=O)O)cc2nc1N(C)C(C)C.COc1ccccc1B(O)O.[Na+].[OH-].

What is the InChIKey of sodium;methane;(2-methoxyphenyl)boronic acid;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide?

The InChIKey is VTDPGRKYZVYTFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N3O3.C20H21N3O3.C14H16ClN3O2.C7H9BO3.3CH4.Na.H2O/c1-13(2)24(3)20-19(15-8-6-7-9-18(15)26-4)22-16-11-10-14(21(25)27-5)12-17(16)23-20;1-12(2)23(3)19-18(14-7-5-6-8-17(14)26-4)21-15-10-9-13(20(24)25)11-16(15)22-19;1-8(2)18(3)13-12(15)16-10-6-5-9(14(19)20-4)7-11(10)17-13;1-11-7-5-3-2-4-6(7)8(9)10;;;;;/h6-13H,1-5H3;5-12H,1-4H3,(H,24,25);5-8H,1-4H3;2-5,9-10H,1H3;3*1H4;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of sodium;methane;(2-methoxyphenyl)boronic acid;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide?

sodium;methane;(2-methoxyphenyl)boronic acid;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide has a molecular weight of 1250.68 g/mol, XLogP of 8.81, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;methane;(2-methoxyphenyl)boronic acid;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide is sourced from PubChem (CID 161392371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).