ethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate

C53H57F3N6O10S — CID 157259561

IUPACethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1nc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc2[nH]c1=O.CCOC(=O)CCCCc1nc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc2nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C27H28F3N3O6S.C26H29N3O4/c1-2-38-24(34)11-7-6-10-22-25(39-40(36,37)27(28,29)30)32-21-13-12-19(16-23(21)31-22)26(35)33-15-14-20(17-33)18-8-4-3-5-9-18;1-2-33-24(30)11-7-6-10-22-25(31)28-21-13-12-19(16-23(21)27-22)26(32)29-15-14-20(17-29)18-8-4-3-5-9-18/h3-5,8-9,12-13,16,20H,2,6-7,10-11,14-15,17H2,1H3;3-5,8-9,12-13,16,20H,2,6-7,10-11,14-15,17H2,1H3,(H,28,31)
InChIKeyAXHJISAORREZFU-UHFFFAOYSA-N
MW1027.13 g/mol
LogP8.59
Rot. Bonds18

About ethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate

ethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate (PubChem CID 157259561) has the molecular formula C53H57F3N6O10S and a molecular weight of 1027.13 g/mol. Its IUPAC name is ethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate
PubChem CID157259561
Molecular FormulaC53H57F3N6O10S
Molecular Weight1027.13 g/mol
Exact Mass1026.38
IUPAC Nameethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1nc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc2[nH]c1=O.CCOC(=O)CCCCc1nc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc2nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C27H28F3N3O6S.C26H29N3O4/c1-2-38-24(34)11-7-6-10-22-25(39-40(36,37)27(28,29)30)32-21-13-12-19(16-23(21)31-22)26(35)33-15-14-20(17-33)18-8-4-3-5-9-18;1-2-33-24(30)11-7-6-10-22-25(31)28-21-13-12-19(16-23(21)27-22)26(32)29-15-14-20(17-29)18-8-4-3-5-9-18/h3-5,8-9,12-13,16,20H,2,6-7,10-11,14-15,17H2,1H3;3-5,8-9,12-13,16,20H,2,6-7,10-11,14-15,17H2,1H3,(H,28,31)
InChIKeyAXHJISAORREZFU-UHFFFAOYSA-N
XLogP8.59
TPSA208.12 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.13
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze ethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate?
The IUPAC name of ethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate (CID 157259561) is ethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate?
The canonical SMILES for ethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate is CCOC(=O)CCCCc1nc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc2[nH]c1=O.CCOC(=O)CCCCc1nc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc2nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate?
The InChIKey is AXHJISAORREZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O6S.C26H29N3O4/c1-2-38-24(34)11-7-6-10-22-25(39-40(36,37)27(28,29)30)32-21-13-12-19(16-23(21)31-22)26(35)33-15-14-20(17-33)18-8-4-3-5-9-18;1-2-33-24(30)11-7-6-10-22-25(31)28-21-13-12-19(16-23(21)27-22)26(32)29-15-14-20(17-29)18-8-4-3-5-9-18/h3-5,8-9,12-13,16,20H,2,6-7,10-11,14-15,17H2,1H3;3-5,8-9,12-13,16,20H,2,6-7,10-11,14-15,17H2,1H3,(H,28,31).
What are the key properties of ethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate?
ethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate has a molecular weight of 1027.13 g/mol, XLogP of 8.59, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-oxo-7-(3-phenylpyrrolidine-1-carbonyl)-4H-quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate is sourced from PubChem (CID 157259561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).