4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid

C21H18N2O3 — CID 142527633

IUPAC4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc3ccc(C(=O)N4CCCC4)cc23)cc1
InChIInChI=1S/C21H18N2O3/c24-20(23-11-1-2-12-23)16-7-8-19-18(13-16)17(9-10-22-19)14-3-5-15(6-4-14)21(25)26/h3-10,13H,1-2,11-12H2,(H,25,26)
InChIKeyJRNZWZWEEYMABT-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.84
Rot. Bonds3

About 4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid

4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid (PubChem CID 142527633) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid
PubChem CID142527633
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc3ccc(C(=O)N4CCCC4)cc23)cc1
InChIInChI=1S/C21H18N2O3/c24-20(23-11-1-2-12-23)16-7-8-19-18(13-16)17(9-10-22-19)14-3-5-15(6-4-14)21(25)26/h3-10,13H,1-2,11-12H2,(H,25,26)
InChIKeyJRNZWZWEEYMABT-UHFFFAOYSA-N
XLogP3.84
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
(3-methoxyazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]quinolin-6-yl]methanone
CID 137490309
piperidin-1-yl-(4-pyrrolidin-1-ylquinazolin-6-yl)methanone
CID 71842473
[2-(azepane-1-carbonyl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109080392
[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 22575651
[2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-pyridinyl]-piperidin-1-ylmethanone
CID 70719790
azepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone
CID 4731353
azepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
CID 110469131
[2-[4-(1H-pyrazol-4-yl)phenyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 121494580
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188
[4-(7-chlorofuro[3,2-b]pyridin-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 66779732
azetidin-1-yl-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 17488305

Frequently Asked Questions

What is the IUPAC name of 4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid?
The IUPAC name of 4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid (CID 142527633) is 4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid.
What is the SMILES notation for 4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid?
The canonical SMILES for 4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid is O=C(O)c1ccc(-c2ccnc3ccc(C(=O)N4CCCC4)cc23)cc1.
What is the InChIKey of 4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid?
The InChIKey is JRNZWZWEEYMABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-20(23-11-1-2-12-23)16-7-8-19-18(13-16)17(9-10-22-19)14-3-5-15(6-4-14)21(25)26/h3-10,13H,1-2,11-12H2,(H,25,26).
What are the key properties of 4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid?
4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid has a molecular weight of 346.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid is sourced from PubChem (CID 142527633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).