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

C41H45N6NaO7 — CID 158584817

IUPACsodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide
SMILESCOC(=O)c1ccc2nc(-c3ccccc3OC)c(N(C)C(C)C)nc2c1.COc1ccccc1-c1nc2ccc(C(=O)O)cc2nc1N(C)C(C)C.[Na+].[OH-]
InChIInChI=1S/C21H23N3O3.C20H21N3O3.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;;/h6-13H,1-5H3;5-12H,1-4H3,(H,24,25);;1H2/q;;+1;/p-1
InChIKeyHTRTURGESNPCCU-UHFFFAOYSA-M
MW756.84 g/mol
LogP4.61
Rot. Bonds10

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

sodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide (PubChem CID 158584817) has the molecular formula C41H45N6NaO7 and a molecular weight of 756.84 g/mol. Its IUPAC name is sodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide
PubChem CID158584817
Molecular FormulaC41H45N6NaO7
Molecular Weight756.84 g/mol
Exact Mass756.32
IUPAC Namesodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide
SMILESCOC(=O)c1ccc2nc(-c3ccccc3OC)c(N(C)C(C)C)nc2c1.COc1ccccc1-c1nc2ccc(C(=O)O)cc2nc1N(C)C(C)C.[Na+].[OH-]
InChIInChI=1S/C21H23N3O3.C20H21N3O3.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;;/h6-13H,1-5H3;5-12H,1-4H3,(H,24,25);;1H2/q;;+1;/p-1
InChIKeyHTRTURGESNPCCU-UHFFFAOYSA-M
XLogP4.61
TPSA170.10 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.84
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze sodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide with MolForge

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Related Compounds

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
2-(2-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
CID 50991308
2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 157267531
methyl 3-[methyl(propan-2-yl)amino]-2-(3-phenylfuran-2-yl)quinoxaline-6-carboxylate
CID 70665079
methyl 2-(7-methoxycarbonylquinoxalin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 70664658
methyl 3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylate
CID 70664837
methyl 2,3-bis(2-acetyloxyphenyl)quinoxaline-6-carboxylate
CID 135017130
methyl 5,6-dioxobenzo[a]phenazine-9-carboxylate
CID 90240452
2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
CID 70665292
2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
CID 86670556
3-[methyl-[(1S)-1-phenylethyl]amino]-2-phenylquinoxaline-6-carboxylic acid
CID 50991210
methyl phenazine-2-carboxylate
CID 617185

Frequently Asked Questions

What is the IUPAC name of sodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide?
The IUPAC name of sodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide (CID 158584817) is sodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide.
What is the SMILES notation for sodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide?
The canonical SMILES for sodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide is COC(=O)c1ccc2nc(-c3ccccc3OC)c(N(C)C(C)C)nc2c1.COc1ccccc1-c1nc2ccc(C(=O)O)cc2nc1N(C)C(C)C.[Na+].[OH-].
What is the InChIKey of sodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide?
The InChIKey is HTRTURGESNPCCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N3O3.C20H21N3O3.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;;/h6-13H,1-5H3;5-12H,1-4H3,(H,24,25);;1H2/q;;+1;/p-1.
What are the key properties of sodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide?
sodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide has a molecular weight of 756.84 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide is sourced from PubChem (CID 158584817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).