4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid

C21H19N3O4 — CID 97199385

IUPAC4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2CCCN(C(=O)c3nc4ccccc4[nH]c3=O)C2)cc1
InChIInChI=1S/C21H19N3O4/c25-19-18(22-16-5-1-2-6-17(16)23-19)20(26)24-11-3-4-15(12-24)13-7-9-14(10-8-13)21(27)28/h1-2,5-10,15H,3-4,11-12H2,(H,23,25)(H,27,28)/t15-/m1/s1
InChIKeyUSSGAWPPMULHFB-OAHLLOKOSA-N
MW377.40 g/mol
LogP2.64
Rot. Bonds3

About 4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid

4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 97199385) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID97199385
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2CCCN(C(=O)c3nc4ccccc4[nH]c3=O)C2)cc1
InChIInChI=1S/C21H19N3O4/c25-19-18(22-16-5-1-2-6-17(16)23-19)20(26)24-11-3-4-15(12-24)13-7-9-14(10-8-13)21(27)28/h1-2,5-10,15H,3-4,11-12H2,(H,23,25)(H,27,28)/t15-/m1/s1
InChIKeyUSSGAWPPMULHFB-OAHLLOKOSA-N
XLogP2.64
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
CID 57329512
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 58494516
4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 95729737
4-[(3R)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97202813
4-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97202812
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 46509091
N-ethyl-1-(3-oxo-4H-quinoxaline-2-carbonyl)pyrrolidine-3-carboxamide
CID 91791993
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 94811323
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 51477839
4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72878672
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 55483800
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 70722462

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid (CID 97199385) is 4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid is O=C(O)c1ccc([C@@H]2CCCN(C(=O)c3nc4ccccc4[nH]c3=O)C2)cc1.
What is the InChIKey of 4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is USSGAWPPMULHFB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-19-18(22-16-5-1-2-6-17(16)23-19)20(26)24-11-3-4-15(12-24)13-7-9-14(10-8-13)21(27)28/h1-2,5-10,15H,3-4,11-12H2,(H,23,25)(H,27,28)/t15-/m1/s1.
What are the key properties of 4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid?
4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 377.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97199385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).