(2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid

C23H31N3O6S — CID 118306038

IUPAC(2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(CCS(C)(=O)=O)c3)c2OCC2CCOCC2)N1C(=O)O
InChIInChI=1S/C23H31N3O6S/c1-16-3-4-20-21(26(16)23(27)28)6-5-19(22(20)32-15-17-7-10-31-11-8-17)18-13-24-25(14-18)9-12-33(2,29)30/h5-6,13-14,16-17H,3-4,7-12,15H2,1-2H3,(H,27,28)/t16-/m0/s1
InChIKeySCQIDOQHPXEHSX-INIZCTEOSA-N
MW477.58 g/mol
LogP3.22
Rot. Bonds7

About (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118306038) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118306038
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Name(2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(CCS(C)(=O)=O)c3)c2OCC2CCOCC2)N1C(=O)O
InChIInChI=1S/C23H31N3O6S/c1-16-3-4-20-21(26(16)23(27)28)6-5-19(22(20)32-15-17-7-10-31-11-8-17)18-13-24-25(14-18)9-12-33(2,29)30/h5-6,13-14,16-17H,3-4,7-12,15H2,1-2H3,(H,27,28)/t16-/m0/s1
InChIKeySCQIDOQHPXEHSX-INIZCTEOSA-N
XLogP3.22
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118306038) is (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3cnn(CCS(C)(=O)=O)c3)c2OCC2CCOCC2)N1C(=O)O.
What is the InChIKey of (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is SCQIDOQHPXEHSX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-16-3-4-20-21(26(16)23(27)28)6-5-19(22(20)32-15-17-7-10-31-11-8-17)18-13-24-25(14-18)9-12-33(2,29)30/h5-6,13-14,16-17H,3-4,7-12,15H2,1-2H3,(H,27,28)/t16-/m0/s1.
What are the key properties of (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 477.58 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5-(oxan-4-ylmethoxy)-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118306038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).