6-chloro-2-[(3S)-3-(2-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid

C17H19ClN2O3 — CID 118559729

IUPAC6-chloro-2-[(3S)-3-(2-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid
SMILESCC(O)C[C@@H]1CCN(c2ccc3c(C(=O)O)c(Cl)ccc3n2)C1
InChIInChI=1S/C17H19ClN2O3/c1-10(21)8-11-6-7-20(9-11)15-5-2-12-14(19-15)4-3-13(18)16(12)17(22)23/h2-5,10-11,21H,6-9H2,1H3,(H,22,23)/t10?,11-/m0/s1
InChIKeyZKSVAUJMQKJCCF-DTIOYNMSSA-N
MW334.80 g/mol
LogP3.18
Rot. Bonds4

About 6-chloro-2-[(3S)-3-(2-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid

6-chloro-2-[(3S)-3-(2-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid (PubChem CID 118559729) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 6-chloro-2-[(3S)-3-(2-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[(3S)-3-(2-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid
PubChem CID118559729
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name6-chloro-2-[(3S)-3-(2-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid
SMILESCC(O)C[C@@H]1CCN(c2ccc3c(C(=O)O)c(Cl)ccc3n2)C1
InChIInChI=1S/C17H19ClN2O3/c1-10(21)8-11-6-7-20(9-11)15-5-2-12-14(19-15)4-3-13(18)16(12)17(22)23/h2-5,10-11,21H,6-9H2,1H3,(H,22,23)/t10?,11-/m0/s1
InChIKeyZKSVAUJMQKJCCF-DTIOYNMSSA-N
XLogP3.18
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-[3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]quinoline-5-carboxylic acid
CID 118555993
6-chloro-2-pyrrolidin-1-ylquinoline-5-carboxylic acid
CID 118556113
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide
CID 118566547
6-chloro-2-(4-ethoxycarbonylpiperidin-1-yl)quinoline-5-carboxylic acid;2,6-dichloroquinoline-5-carboxylic acid
CID 160563241
6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide
CID 144973429
6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide
CID 118566652
ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate
CID 68809358
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-2-cyclohexylacetamide
CID 11222925
6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride
CID 68809668
2-[(3R)-3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid
CID 174844427
6-chloro-N-[(3-methylcyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide;N-methylmethanamine
CID 144973424
6-chloro-2-(oxan-4-yl)quinoline-5-carboxylic acid
CID 118556049

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3S)-3-(2-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid?
The IUPAC name of 6-chloro-2-[(3S)-3-(2-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid (CID 118559729) is 6-chloro-2-[(3S)-3-(2-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[(3S)-3-(2-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid?
The canonical SMILES for 6-chloro-2-[(3S)-3-(2-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid is CC(O)C[C@@H]1CCN(c2ccc3c(C(=O)O)c(Cl)ccc3n2)C1.
What is the InChIKey of 6-chloro-2-[(3S)-3-(2-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid?
The InChIKey is ZKSVAUJMQKJCCF-DTIOYNMSSA-N. The full InChI is InChI=1S/C17H19ClN2O3/c1-10(21)8-11-6-7-20(9-11)15-5-2-12-14(19-15)4-3-13(18)16(12)17(22)23/h2-5,10-11,21H,6-9H2,1H3,(H,22,23)/t10?,11-/m0/s1.
What are the key properties of 6-chloro-2-[(3S)-3-(2-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid?
6-chloro-2-[(3S)-3-(2-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid has a molecular weight of 334.80 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(3S)-3-(2-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid is sourced from PubChem (CID 118559729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).