2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid

C21H18N2O3 — CID 95725546

IUPAC2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1[C@@H]1CCN(C(=O)c2cccc3cccnc23)C1
InChIInChI=1S/C21H18N2O3/c24-20(18-9-3-5-14-6-4-11-22-19(14)18)23-12-10-15(13-23)16-7-1-2-8-17(16)21(25)26/h1-9,11,15H,10,12-13H2,(H,25,26)/t15-/m1/s1
InChIKeyQMRKIIIJXWHOAR-OAHLLOKOSA-N
MW346.39 g/mol
LogP3.56
Rot. Bonds3

About 2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid

2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid (PubChem CID 95725546) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid
PubChem CID95725546
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1[C@@H]1CCN(C(=O)c2cccc3cccnc23)C1
InChIInChI=1S/C21H18N2O3/c24-20(18-9-3-5-14-6-4-11-22-19(14)18)23-12-10-15(13-23)16-7-1-2-8-17(16)21(25)26/h1-9,11,15H,10,12-13H2,(H,25,26)/t15-/m1/s1
InChIKeyQMRKIIIJXWHOAR-OAHLLOKOSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxypyrrolidin-1-yl)-quinolin-8-ylmethanone
CID 62917957
(3-hydroxypiperidin-1-yl)-quinolin-8-ylmethanone
CID 43415800
4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid
CID 72854481
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-quinolin-8-ylmethanone
CID 115966148
(4-aminopiperidin-1-yl)-quinolin-8-ylmethanone;dihydrochloride
CID 119375001
(3-pyrazin-2-ylpiperidin-1-yl)-quinolin-8-ylmethanone
CID 127246089
[3-(aminomethyl)piperidin-1-yl]-quinolin-8-ylmethanone;dihydrochloride
CID 119464977
[4-(methylamino)piperidin-1-yl]-quinolin-8-ylmethanone;dihydrochloride
CID 119562051
[3-(aminomethyl)-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone
CID 114960494
2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95716932
[2-(hydroxymethyl)morpholin-4-yl]-quinolin-8-ylmethanone
CID 81208124
(3-amino-5-methylpiperidin-1-yl)-quinolin-8-ylmethanone
CID 79994421

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid (CID 95725546) is 2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid is O=C(O)c1ccccc1[C@@H]1CCN(C(=O)c2cccc3cccnc23)C1.
What is the InChIKey of 2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid?
The InChIKey is QMRKIIIJXWHOAR-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-20(18-9-3-5-14-6-4-11-22-19(14)18)23-12-10-15(13-23)16-7-1-2-8-17(16)21(25)26/h1-9,11,15H,10,12-13H2,(H,25,26)/t15-/m1/s1.
What are the key properties of 2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid?
2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid has a molecular weight of 346.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 95725546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).