3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid

C21H19N3O3 — CID 97209819

IUPAC3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2CCCN(C(=O)c3ccc4nccnc4c3)C2)c1
InChIInChI=1S/C21H19N3O3/c25-20(15-6-7-18-19(12-15)23-9-8-22-18)24-10-2-5-17(13-24)14-3-1-4-16(11-14)21(26)27/h1,3-4,6-9,11-12,17H,2,5,10,13H2,(H,26,27)/t17-/m1/s1
InChIKeyBOIVSHVMACHTCD-QGZVFWFLSA-N
MW361.40 g/mol
LogP3.35
Rot. Bonds3

About 3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid

3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 97209819) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID97209819
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2CCCN(C(=O)c3ccc4nccnc4c3)C2)c1
InChIInChI=1S/C21H19N3O3/c25-20(15-6-7-18-19(12-15)23-9-8-22-18)24-10-2-5-17(13-24)14-3-1-4-16(11-14)21(26)27/h1,3-4,6-9,11-12,17H,2,5,10,13H2,(H,26,27)/t17-/m1/s1
InChIKeyBOIVSHVMACHTCD-QGZVFWFLSA-N
XLogP3.35
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloropiperidin-1-yl)-quinoxalin-6-ylmethanone
CID 55185515
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]-quinoxalin-6-ylmethanone
CID 96577616
3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 72856458
4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154739
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97200974
(3-aminophenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 155682211
3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97191115
(3-bromopyrrolidin-1-yl)-quinoxalin-6-ylmethanone
CID 80677717
(3-ethoxypiperidin-1-yl)-quinoxalin-6-ylmethanone
CID 16734283
3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 72929646

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid (CID 97209819) is 3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid is O=C(O)c1cccc([C@@H]2CCCN(C(=O)c3ccc4nccnc4c3)C2)c1.
What is the InChIKey of 3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is BOIVSHVMACHTCD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-20(15-6-7-18-19(12-15)23-9-8-22-18)24-10-2-5-17(13-24)14-3-1-4-16(11-14)21(26)27/h1,3-4,6-9,11-12,17H,2,5,10,13H2,(H,26,27)/t17-/m1/s1.
What are the key properties of 3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid?
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 361.40 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97209819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).