(2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid

C22H22N2O6S — CID 143643438

IUPAC(2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(OC3C[C@@H](C(=O)O)N(S(C)(=O)=O)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C22H22N2O6S/c1-29-15-8-9-17-19(10-15)23-18(14-6-4-3-5-7-14)12-21(17)30-16-11-20(22(25)26)24(13-16)31(2,27)28/h3-10,12,16,20H,11,13H2,1-2H3,(H,25,26)/t16?,20-/m0/s1
InChIKeyHNWNPSVCMPQSRI-FZCLLLDFSA-N
MW442.49 g/mol
LogP2.78
Rot. Bonds6

About (2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid

(2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid (PubChem CID 143643438) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is (2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid
PubChem CID143643438
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name(2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(OC3C[C@@H](C(=O)O)N(S(C)(=O)=O)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C22H22N2O6S/c1-29-15-8-9-17-19(10-15)23-18(14-6-4-3-5-7-14)12-21(17)30-16-11-20(22(25)26)24(13-16)31(2,27)28/h3-10,12,16,20H,11,13H2,1-2H3,(H,25,26)/t16?,20-/m0/s1
InChIKeyHNWNPSVCMPQSRI-FZCLLLDFSA-N
XLogP2.78
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 143643502
2-(cyclopropylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylic acid
CID 141060869
4-(1-iodo-5-methylpyrrolidin-3-yl)oxy-7-methoxy-2-phenylquinoline
CID 143036531
(1R,2S,4S)-2-amino-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxylic acid
CID 69315373
1-[3-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]ethanone
CID 141203944
tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 58194889
(1R,2S,4R)-2-acetamido-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxylic acid
CID 59441103
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 59127595
1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 123817611
(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide
CID 59441162
(2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59044925
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 58021869

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid (CID 143643438) is (2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid is COc1ccc2c(OC3C[C@@H](C(=O)O)N(S(C)(=O)=O)C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of (2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is HNWNPSVCMPQSRI-FZCLLLDFSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-29-15-8-9-17-19(10-15)23-18(14-6-4-3-5-7-14)12-21(17)30-16-11-20(22(25)26)24(13-16)31(2,27)28/h3-10,12,16,20H,11,13H2,1-2H3,(H,25,26)/t16?,20-/m0/s1.
What are the key properties of (2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid?
(2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 442.49 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 143643438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).