sodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide

C79H82BrFN15NaO8 — CID 158841828

IUPACsodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide
SMILESCO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C)cn4)CC3)nc2c1.Cc1ccc(N2CCN(c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)CC2)nc1.Cc1ccc(N2CCNCC2)nc1.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C26H25N5O2.C25H23N5O2.C16H11BrN2O2.C10H15N3.CH3F.CH4O.Na.H2O/c1-18-8-11-23(27-17-18)30-12-14-31(15-13-30)25-24(19-6-4-3-5-7-19)28-21-10-9-20(26(32)33-2)16-22(21)29-25;1-17-7-10-22(26-16-17)29-11-13-30(14-12-29)24-23(18-5-3-2-4-6-18)27-20-9-8-19(25(31)32)15-21(20)28-24;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-9-2-3-10(12-8-9)13-6-4-11-5-7-13;2*1-2;;/h3-11,16-17H,12-15H2,1-2H3;2-10,15-16H,11-14H2,1H3,(H,31,32);2-9H,1H3;2-3,8,11H,4-7H2,1H3;1H3;2H,1H3;;1H2/q;;;;;;+1;/p-1/i;;;;1D;;;
InChIKeyIYIMRGXGZJEJLE-TTZHHZLVSA-M
MW1492.52 g/mol
LogP9.81
Rot. Bonds11

About sodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide

sodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide (PubChem CID 158841828) has the molecular formula C79H82BrFN15NaO8 and a molecular weight of 1492.52 g/mol. Its IUPAC name is sodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide
PubChem CID158841828
Molecular FormulaC79H82BrFN15NaO8
Molecular Weight1492.52 g/mol
Exact Mass1490.56
IUPAC Namesodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide
SMILESCO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C)cn4)CC3)nc2c1.Cc1ccc(N2CCN(c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)CC2)nc1.Cc1ccc(N2CCNCC2)nc1.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C26H25N5O2.C25H23N5O2.C16H11BrN2O2.C10H15N3.CH3F.CH4O.Na.H2O/c1-18-8-11-23(27-17-18)30-12-14-31(15-13-30)25-24(19-6-4-3-5-7-19)28-21-10-9-20(26(32)33-2)16-22(21)29-25;1-17-7-10-22(26-16-17)29-11-13-30(14-12-29)24-23(18-5-3-2-4-6-18)27-20-9-8-19(25(31)32)15-21(20)28-24;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-9-2-3-10(12-8-9)13-6-4-11-5-7-13;2*1-2;;/h3-11,16-17H,12-15H2,1-2H3;2-10,15-16H,11-14H2,1H3,(H,31,32);2-9H,1H3;2-3,8,11H,4-7H2,1H3;1H3;2H,1H3;;1H2/q;;;;;;+1;/p-1/i;;;;1D;;;
InChIKeyIYIMRGXGZJEJLE-TTZHHZLVSA-M
XLogP9.81
TPSA284.37 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001492.52
LogP ≤ 59.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Analyze sodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide with MolForge

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Related Compounds

US10781185, Example 90
CID 50991489
3-(4-Fluorophenyl)-2-(4-(pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992208
2-(4-Fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid
CID 67041698
Methyl 2-phenyl-3-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylate
CID 67041715
Methyl 3-(4-fluorophenyl)-2-(4-(pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylate
CID 67041720
methyl 2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylate
CID 68063139
Methyl 2-(4-fluorophenyl)-3-[(pyridin-2-ylmethyl)amino]quinoxaline-6-carboxylate
CID 70664876
methyl 2-(4-fluorophenyl)-3-(4-(pyridin-2-yl)-5,6-dihydropyridin-1(2H)-yl)quinoxaline-6-carboxylate
CID 70664906
Methyl 2-(4-fluorophenyl)-3-[4-(pyridin-2-yl)piperidin-1-yl]quinoxaline-6-carboxylate
CID 70664998
Methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
CID 77451457
3-[4-[6-[3-[6-Methoxycarbonyl-3-[4-[3-(trifluoromethyl)pyridin-2-yl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)pyridin-2-yl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
CID 134171311
Ethane;methyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate
CID 144148955

Frequently Asked Questions

What is the IUPAC name of sodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide?
The IUPAC name of sodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide (CID 158841828) is sodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide?
The canonical SMILES for sodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide is CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C)cn4)CC3)nc2c1.Cc1ccc(N2CCN(c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)CC2)nc1.Cc1ccc(N2CCNCC2)nc1.[2H]CF.[Na+].[OH-].
What is the InChIKey of sodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide?
The InChIKey is IYIMRGXGZJEJLE-TTZHHZLVSA-M. The full InChI is InChI=1S/C26H25N5O2.C25H23N5O2.C16H11BrN2O2.C10H15N3.CH3F.CH4O.Na.H2O/c1-18-8-11-23(27-17-18)30-12-14-31(15-13-30)25-24(19-6-4-3-5-7-19)28-21-10-9-20(26(32)33-2)16-22(21)29-25;1-17-7-10-22(26-16-17)29-11-13-30(14-12-29)24-23(18-5-3-2-4-6-18)27-20-9-8-19(25(31)32)15-21(20)28-24;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-9-2-3-10(12-8-9)13-6-4-11-5-7-13;2*1-2;;/h3-11,16-17H,12-15H2,1-2H3;2-10,15-16H,11-14H2,1H3,(H,31,32);2-9H,1H3;2-3,8,11H,4-7H2,1H3;1H3;2H,1H3;;1H2/q;;;;;;+1;/p-1/i;;;;1D;;;.
What are the key properties of sodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide?
sodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide has a molecular weight of 1492.52 g/mol, XLogP of 9.81, 11 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;deuterio(fluoro)methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylate;1-(5-methyl-2-pyridinyl)piperazine;3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;hydroxide is sourced from PubChem (CID 158841828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).