3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

C40H36N6O5 — CID 123899183

IUPAC3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3COC(=O)c3ccc4nc(-c5ccccc5)c(N5CCC[C@H]5CO)nc4c3)nc2c1
InChIInChI=1S/C40H36N6O5/c47-23-29-13-7-19-45(29)37-35(25-9-3-1-4-10-25)42-32-18-16-28(22-34(32)44-37)40(50)51-24-30-14-8-20-46(30)38-36(26-11-5-2-6-12-26)41-31-17-15-27(39(48)49)21-33(31)43-38/h1-6,9-12,15-18,21-22,29-30,47H,7-8,13-14,19-20,23-24H2,(H,48,49)/t29-,30+/m0/s1
InChIKeyYAQSXCIPEOPPIM-XZWHSSHBSA-N
MW680.77 g/mol
LogP6.39
Rot. Bonds9

About 3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 123899183) has the molecular formula C40H36N6O5 and a molecular weight of 680.77 g/mol. Its IUPAC name is 3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID123899183
Molecular FormulaC40H36N6O5
Molecular Weight680.77 g/mol
Exact Mass680.27
IUPAC Name3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3COC(=O)c3ccc4nc(-c5ccccc5)c(N5CCC[C@H]5CO)nc4c3)nc2c1
InChIInChI=1S/C40H36N6O5/c47-23-29-13-7-19-45(29)37-35(25-9-3-1-4-10-25)42-32-18-16-28(22-34(32)44-37)40(50)51-24-30-14-8-20-46(30)38-36(26-11-5-2-6-12-26)41-31-17-15-27(39(48)49)21-33(31)43-38/h1-6,9-12,15-18,21-22,29-30,47H,7-8,13-14,19-20,23-24H2,(H,48,49)/t29-,30+/m0/s1
InChIKeyYAQSXCIPEOPPIM-XZWHSSHBSA-N
XLogP6.39
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid with MolForge

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Related Compounds

methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate
CID 67042109
methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041735
benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate
CID 70661278
3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoline-6-carboxylic acid
CID 141344774
2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylic acid
CID 70654355
methyl 2-(1H-indol-5-yl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate
CID 70664831
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
3-(3-methylmorpholin-4-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991206
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
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
2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxamide
CID 70661273
2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992112

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 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) is 3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3COC(=O)c3ccc4nc(-c5ccccc5)c(N5CCC[C@H]5CO)nc4c3)nc2c1.
What is the InChIKey of 3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is YAQSXCIPEOPPIM-XZWHSSHBSA-N. The full InChI is InChI=1S/C40H36N6O5/c47-23-29-13-7-19-45(29)37-35(25-9-3-1-4-10-25)42-32-18-16-28(22-34(32)44-37)40(50)51-24-30-14-8-20-46(30)38-36(26-11-5-2-6-12-26)41-31-17-15-27(39(48)49)21-33(31)43-38/h1-6,9-12,15-18,21-22,29-30,47H,7-8,13-14,19-20,23-24H2,(H,48,49)/t29-,30+/m0/s1.
What are the key properties of 3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 680.77 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carbonyl]oxymethyl]pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 123899183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).