5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid

C26H23ClN4O3 — CID 57411001

IUPAC5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(C(=O)NCc3cccc(Cl)n3)ccc2nc1-c1ccccc1
InChIInChI=1S/C26H23ClN4O3/c27-23-11-6-9-19(29-23)16-28-26(34)18-13-14-20-22(15-18)30-21(10-4-5-12-24(32)33)25(31-20)17-7-2-1-3-8-17/h1-3,6-9,11,13-15H,4-5,10,12,16H2,(H,28,34)(H,32,33)
InChIKeyDFMDDIZIKNIOPL-UHFFFAOYSA-N
MW474.95 g/mol
LogP5.07
Rot. Bonds9

About 5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid

5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid (PubChem CID 57411001) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is 5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
PubChem CID57411001
Molecular FormulaC26H23ClN4O3
Molecular Weight474.95 g/mol
Exact Mass474.15
IUPAC Name5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(C(=O)NCc3cccc(Cl)n3)ccc2nc1-c1ccccc1
InChIInChI=1S/C26H23ClN4O3/c27-23-11-6-9-19(29-23)16-28-26(34)18-13-14-20-22(15-18)30-21(10-4-5-12-24(32)33)25(31-20)17-7-2-1-3-8-17/h1-3,6-9,11,13-15H,4-5,10,12,16H2,(H,28,34)(H,32,33)
InChIKeyDFMDDIZIKNIOPL-UHFFFAOYSA-N
XLogP5.07
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.95
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410625
5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129185295
5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57410158
5-[7-[2-(4-fluorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67982176
5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid
CID 57410037
5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid
CID 147316365
5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129210465
5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 77452115
5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410153
5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57411817
5-[3-phenyl-7-(piperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
CID 57410871
5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid
CID 129209708

Frequently Asked Questions

What is the IUPAC name of 5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid (CID 57411001) is 5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2cc(C(=O)NCc3cccc(Cl)n3)ccc2nc1-c1ccccc1.
What is the InChIKey of 5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The InChIKey is DFMDDIZIKNIOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c27-23-11-6-9-19(29-23)16-28-26(34)18-13-14-20-22(15-18)30-21(10-4-5-12-24(32)33)25(31-20)17-7-2-1-3-8-17/h1-3,6-9,11,13-15H,4-5,10,12,16H2,(H,28,34)(H,32,33).
What are the key properties of 5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid has a molecular weight of 474.95 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 57411001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).