(2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid

C22H32N4O6S — CID 118306161

IUPAC(2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(CC(C)(C)O)c3)c2OCCN(C)S(C)(=O)=O)N1C(=O)O
InChIInChI=1S/C22H32N4O6S/c1-15-6-7-18-19(26(15)21(27)28)9-8-17(16-12-23-25(13-16)14-22(2,3)29)20(18)32-11-10-24(4)33(5,30)31/h8-9,12-13,15,29H,6-7,10-11,14H2,1-5H3,(H,27,28)/t15-/m0/s1
InChIKeyQBGHSJFHGOADSJ-HNNXBMFYSA-N
MW480.59 g/mol
LogP2.41
Rot. Bonds8

About (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118306161) has the molecular formula C22H32N4O6S and a molecular weight of 480.59 g/mol. Its IUPAC name is (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118306161
Molecular FormulaC22H32N4O6S
Molecular Weight480.59 g/mol
Exact Mass480.20
IUPAC Name(2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(CC(C)(C)O)c3)c2OCCN(C)S(C)(=O)=O)N1C(=O)O
InChIInChI=1S/C22H32N4O6S/c1-15-6-7-18-19(26(15)21(27)28)9-8-17(16-12-23-25(13-16)14-22(2,3)29)20(18)32-11-10-24(4)33(5,30)31/h8-9,12-13,15,29H,6-7,10-11,14H2,1-5H3,(H,27,28)/t15-/m0/s1
InChIKeyQBGHSJFHGOADSJ-HNNXBMFYSA-N
XLogP2.41
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118306161) is (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3cnn(CC(C)(C)O)c3)c2OCCN(C)S(C)(=O)=O)N1C(=O)O.
What is the InChIKey of (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is QBGHSJFHGOADSJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H32N4O6S/c1-15-6-7-18-19(26(15)21(27)28)9-8-17(16-12-23-25(13-16)14-22(2,3)29)20(18)32-11-10-24(4)33(5,30)31/h8-9,12-13,15,29H,6-7,10-11,14H2,1-5H3,(H,27,28)/t15-/m0/s1.
What are the key properties of (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 480.59 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118306161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).