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

C88H100BrFK2N12O12 — CID 161219348

IUPACdipotassium;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
SMILESC.C.CC1CCCN1.CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCCC3C)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3C)nc2c1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/2C21H21N3O2.C20H19N3O2.C16H11BrN2O2.C5H11N.CH3F.CH2O3.CH4O.2CH4.2K.H/c2*1-14-7-6-12-24(14)20-19(15-8-4-3-5-9-15)22-17-11-10-16(21(25)26-2)13-18(17)23-20;1-13-6-5-11-23(13)19-18(14-7-3-2-4-8-14)21-16-10-9-15(20(24)25)12-17(16)22-19;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-5-3-2-4-6-5;1-2;2-1-4-3;1-2;;;;;/h2*3-5,8-11,13-14H,6-7,12H2,1-2H3;2-4,7-10,12-13H,5-6,11H2,1H3,(H,24,25);2-9H,1H3;5-6H,2-4H2,1H3;1H3;1,3H;2H,1H3;2*1H4;;;/q;;;;;;;;;;2*+1;-1/p-1/t14-;;13-;;;;;;;;;;/m0.0........../s1/i;;;;;1D;;;;;;;
InChIKeyMUVUQHZEVDIEPP-BLUXAMTQSA-M
MW1695.94 g/mol
LogP10.75
Rot. Bonds12

About 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

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 (PubChem CID 161219348) has the molecular formula C88H100BrFK2N12O12 and a molecular weight of 1695.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedipotassium;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
PubChem CID161219348
Molecular FormulaC88H100BrFK2N12O12
Molecular Weight1695.94 g/mol
Exact Mass1693.61
IUPAC Namedipotassium;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
SMILESC.C.CC1CCCN1.CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCCC3C)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3C)nc2c1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/2C21H21N3O2.C20H19N3O2.C16H11BrN2O2.C5H11N.CH3F.CH2O3.CH4O.2CH4.2K.H/c2*1-14-7-6-12-24(14)20-19(15-8-4-3-5-9-15)22-17-11-10-16(21(25)26-2)13-18(17)23-20;1-13-6-5-11-23(13)19-18(14-7-3-2-4-8-14)21-16-10-9-15(20(24)25)12-17(16)22-19;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-5-3-2-4-6-5;1-2;2-1-4-3;1-2;;;;;/h2*3-5,8-11,13-14H,6-7,12H2,1-2H3;2-4,7-10,12-13H,5-6,11H2,1H3,(H,24,25);2-9H,1H3;5-6H,2-4H2,1H3;1H3;1,3H;2H,1H3;2*1H4;;;/q;;;;;;;;;;2*+1;-1/p-1/t14-;;13-;;;;;;;;;;/m0.0........../s1/i;;;;;1D;;;;;;;
InChIKeyMUVUQHZEVDIEPP-BLUXAMTQSA-M
XLogP10.75
TPSA310.66 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001695.94
LogP ≤ 510.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041735
dipotassium;sodium;hydride;methane;methanol;(2R)-2-(methoxymethyl)pyrrolidine;3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;oxido formate;hydroxide;hydrate
CID 158915415
methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate
CID 67042109
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
benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate
CID 70661278
3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
CID 123899183
2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxamide
CID 70661273
3-(3-methylmorpholin-4-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991206
methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
CID 77451457
methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate
CID 86670578
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
CID 70664918
methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041699

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CC1CCCN1.CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCCC3C)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3C)nc2c1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.O=CO[O-].[2H]CF.[H-].[K+].[K+].
What is the InChIKey of 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?
The InChIKey is MUVUQHZEVDIEPP-BLUXAMTQSA-M. The full InChI is InChI=1S/2C21H21N3O2.C20H19N3O2.C16H11BrN2O2.C5H11N.CH3F.CH2O3.CH4O.2CH4.2K.H/c2*1-14-7-6-12-24(14)20-19(15-8-4-3-5-9-15)22-17-11-10-16(21(25)26-2)13-18(17)23-20;1-13-6-5-11-23(13)19-18(14-7-3-2-4-8-14)21-16-10-9-15(20(24)25)12-17(16)22-19;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-5-3-2-4-6-5;1-2;2-1-4-3;1-2;;;;;/h2*3-5,8-11,13-14H,6-7,12H2,1-2H3;2-4,7-10,12-13H,5-6,11H2,1H3,(H,24,25);2-9H,1H3;5-6H,2-4H2,1H3;1H3;1,3H;2H,1H3;2*1H4;;;/q;;;;;;;;;;2*+1;-1/p-1/t14-;;13-;;;;;;;;;;/m0.0........../s1/i;;;;;1D;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1695.94 g/mol, XLogP of 10.75, 12 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161219348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).