sodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide

C87H94BrFN9NaO10 — CID 157363779

IUPACsodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide
SMILESC.CCc1ccc(C2CCNCC2)cc1.CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(OC)cc4)CC3)nc2c1.COc1ccc(C2CCN(c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)CC2)cc1.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C28H27N3O3.C27H25N3O3.C16H11BrN2O2.C13H19N.CH3F.CH4O.CH4.Na.H2O/c1-33-23-11-8-19(9-12-23)20-14-16-31(17-15-20)27-26(21-6-4-3-5-7-21)29-24-13-10-22(28(32)34-2)18-25(24)30-27;1-33-22-10-7-18(8-11-22)19-13-15-30(16-14-19)26-25(20-5-3-2-4-6-20)28-23-12-9-21(27(31)32)17-24(23)29-26;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-2-11-3-5-12(6-4-11)13-7-9-14-10-8-13;2*1-2;;;/h3-13,18,20H,14-17H2,1-2H3;2-12,17,19H,13-16H2,1H3,(H,31,32);2-9H,1H3;3-6,13-14H,2,7-10H2,1H3;1H3;2H,1H3;1H4;;1H2/q;;;;;;;+1;/p-1/i;;;;1D;;;;
InChIKeyBIYCUPKYTFUSEE-HHVZCZSDSA-M
MW1548.66 g/mol
LogP15.08
Rot. Bonds14

About sodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide

sodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide (PubChem CID 157363779) has the molecular formula C87H94BrFN9NaO10 and a molecular weight of 1548.66 g/mol. Its IUPAC name is sodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide
PubChem CID157363779
Molecular FormulaC87H94BrFN9NaO10
Molecular Weight1548.66 g/mol
Exact Mass1546.63
IUPAC Namesodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide
SMILESC.CCc1ccc(C2CCNCC2)cc1.CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(OC)cc4)CC3)nc2c1.COc1ccc(C2CCN(c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)CC2)cc1.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C28H27N3O3.C27H25N3O3.C16H11BrN2O2.C13H19N.CH3F.CH4O.CH4.Na.H2O/c1-33-23-11-8-19(9-12-23)20-14-16-31(17-15-20)27-26(21-6-4-3-5-7-21)29-24-13-10-22(28(32)34-2)18-25(24)30-27;1-33-22-10-7-18(8-11-22)19-13-15-30(16-14-19)26-25(20-5-3-2-4-6-20)28-23-12-9-21(27(31)32)17-24(23)29-26;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-2-11-3-5-12(6-4-11)13-7-9-14-10-8-13;2*1-2;;;/h3-13,18,20H,14-17H2,1-2H3;2-12,17,19H,13-16H2,1H3,(H,31,32);2-9H,1H3;3-6,13-14H,2,7-10H2,1H3;1H3;2H,1H3;1H4;;1H2/q;;;;;;;+1;/p-1/i;;;;1D;;;;
InChIKeyBIYCUPKYTFUSEE-HHVZCZSDSA-M
XLogP15.08
TPSA254.44 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001548.66
LogP ≤ 515.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze sodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide with MolForge

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Related Compounds

4-(4-methoxyphenyl)piperidine;methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylate
CID 160939436
dipotassium;deuterio(fluoro)methane;hydride;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;2-methylpyrrolidine;3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;oxido formate
CID 161219348
methyl 3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
CID 161211896
methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041699
methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate
CID 67042109
methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate
CID 67042135
methanol;3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-phenylquinoxaline-6-carboxylic acid;methyl 3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 159554574
sodium;azepane;3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;butyl 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;hydroxide
CID 159855574
methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67042359
methyl 2-(4-fluorophenyl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylate
CID 70664630
methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
CID 67041720
methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041735

Frequently Asked Questions

What is the IUPAC name of sodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide?
The IUPAC name of sodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide (CID 157363779) is sodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide.
What is the SMILES notation for sodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide?
The canonical SMILES for sodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide is C.CCc1ccc(C2CCNCC2)cc1.CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(OC)cc4)CC3)nc2c1.COc1ccc(C2CCN(c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)CC2)cc1.[2H]CF.[Na+].[OH-].
What is the InChIKey of sodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide?
The InChIKey is BIYCUPKYTFUSEE-HHVZCZSDSA-M. The full InChI is InChI=1S/C28H27N3O3.C27H25N3O3.C16H11BrN2O2.C13H19N.CH3F.CH4O.CH4.Na.H2O/c1-33-23-11-8-19(9-12-23)20-14-16-31(17-15-20)27-26(21-6-4-3-5-7-21)29-24-13-10-22(28(32)34-2)18-25(24)30-27;1-33-22-10-7-18(8-11-22)19-13-15-30(16-14-19)26-25(20-5-3-2-4-6-20)28-23-12-9-21(27(31)32)17-24(23)29-26;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-2-11-3-5-12(6-4-11)13-7-9-14-10-8-13;2*1-2;;;/h3-13,18,20H,14-17H2,1-2H3;2-12,17,19H,13-16H2,1H3,(H,31,32);2-9H,1H3;3-6,13-14H,2,7-10H2,1H3;1H3;2H,1H3;1H4;;1H2/q;;;;;;;+1;/p-1/i;;;;1D;;;;.
What are the key properties of sodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide?
sodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide has a molecular weight of 1548.66 g/mol, XLogP of 15.08, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;deuterio(fluoro)methane;4-(4-ethylphenyl)piperidine;methane;methanol;3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylate;hydroxide is sourced from PubChem (CID 157363779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).