(2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid

C22H28N4O5 — CID 118306135

IUPAC(2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(CCO)c3)c2OCC(=O)N2CCCC2)N1C(=O)O
InChIInChI=1S/C22H28N4O5/c1-15-4-5-18-19(26(15)22(29)30)7-6-17(16-12-23-25(13-16)10-11-27)21(18)31-14-20(28)24-8-2-3-9-24/h6-7,12-13,15,27H,2-5,8-11,14H2,1H3,(H,29,30)/t15-/m0/s1
InChIKeyJIAKUDXWYQPLET-HNNXBMFYSA-N
MW428.49 g/mol
LogP2.36
Rot. Bonds6

About (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118306135) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118306135
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name(2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(CCO)c3)c2OCC(=O)N2CCCC2)N1C(=O)O
InChIInChI=1S/C22H28N4O5/c1-15-4-5-18-19(26(15)22(29)30)7-6-17(16-12-23-25(13-16)10-11-27)21(18)31-14-20(28)24-8-2-3-9-24/h6-7,12-13,15,27H,2-5,8-11,14H2,1H3,(H,29,30)/t15-/m0/s1
InChIKeyJIAKUDXWYQPLET-HNNXBMFYSA-N
XLogP2.36
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118306135) is (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3cnn(CCO)c3)c2OCC(=O)N2CCCC2)N1C(=O)O.
What is the InChIKey of (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is JIAKUDXWYQPLET-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-15-4-5-18-19(26(15)22(29)30)7-6-17(16-12-23-25(13-16)10-11-27)21(18)31-14-20(28)24-8-2-3-9-24/h6-7,12-13,15,27H,2-5,8-11,14H2,1H3,(H,29,30)/t15-/m0/s1.
What are the key properties of (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-methyl-5-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118306135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).