(2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

C24H22N4O3 — CID 118075485

IUPAC(2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CC4)c3)c2Oc2ccc(C#N)cc2)N1C(=O)O
InChIInChI=1S/C24H22N4O3/c1-15-2-9-21-22(28(15)24(29)30)11-10-20(17-13-26-27(14-17)18-5-6-18)23(21)31-19-7-3-16(12-25)4-8-19/h3-4,7-8,10-11,13-15,18H,2,5-6,9H2,1H3,(H,29,30)/t15-/m0/s1
InChIKeyGQQMRLAKBIMTOJ-HNNXBMFYSA-N
MW414.47 g/mol
LogP5.37
Rot. Bonds4

About (2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118075485) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is (2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118075485
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name(2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CC4)c3)c2Oc2ccc(C#N)cc2)N1C(=O)O
InChIInChI=1S/C24H22N4O3/c1-15-2-9-21-22(28(15)24(29)30)11-10-20(17-13-26-27(14-17)18-5-6-18)23(21)31-19-7-3-16(12-25)4-8-19/h3-4,7-8,10-11,13-15,18H,2,5-6,9H2,1H3,(H,29,30)/t15-/m0/s1
InChIKeyGQQMRLAKBIMTOJ-HNNXBMFYSA-N
XLogP5.37
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118075485) is (2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3cnn(C4CC4)c3)c2Oc2ccc(C#N)cc2)N1C(=O)O.
What is the InChIKey of (2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is GQQMRLAKBIMTOJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-15-2-9-21-22(28(15)24(29)30)11-10-20(17-13-26-27(14-17)18-5-6-18)23(21)31-19-7-3-16(12-25)4-8-19/h3-4,7-8,10-11,13-15,18H,2,5-6,9H2,1H3,(H,29,30)/t15-/m0/s1.
What are the key properties of (2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 414.47 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118075485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).