2-[[6-(4-ethoxyphenoxy)-3-pyridinyl]sulfonyl]-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C24H23FN2O6S — CID 58955043

IUPAC2-[[6-(4-ethoxyphenoxy)-3-pyridinyl]sulfonyl]-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCOc1ccc(Oc2ccc(S(=O)(=O)N3CCc4c(C)ccc(F)c4C3C(=O)O)cn2)cc1
InChIInChI=1S/C24H23FN2O6S/c1-3-32-16-5-7-17(8-6-16)33-21-11-9-18(14-26-21)34(30,31)27-13-12-19-15(2)4-10-20(25)22(19)23(27)24(28)29/h4-11,14,23H,3,12-13H2,1-2H3,(H,28,29)
InChIKeyWGEGRJDOUPXGLG-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.09
Rot. Bonds7

About 2-[[6-(4-ethoxyphenoxy)-3-pyridinyl]sulfonyl]-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[[6-(4-ethoxyphenoxy)-3-pyridinyl]sulfonyl]-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 58955043) has the molecular formula C24H23FN2O6S and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[[6-(4-ethoxyphenoxy)-3-pyridinyl]sulfonyl]-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(4-ethoxyphenoxy)-3-pyridinyl]sulfonyl]-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID58955043
Molecular FormulaC24H23FN2O6S
Molecular Weight486.52 g/mol
Exact Mass486.13
IUPAC Name2-[[6-(4-ethoxyphenoxy)-3-pyridinyl]sulfonyl]-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCOc1ccc(Oc2ccc(S(=O)(=O)N3CCc4c(C)ccc(F)c4C3C(=O)O)cn2)cc1
InChIInChI=1S/C24H23FN2O6S/c1-3-32-16-5-7-17(8-6-16)33-21-11-9-18(14-26-21)34(30,31)27-13-12-19-15(2)4-10-20(25)22(19)23(27)24(28)29/h4-11,14,23H,3,12-13H2,1-2H3,(H,28,29)
InChIKeyWGEGRJDOUPXGLG-UHFFFAOYSA-N
XLogP4.09
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-ethoxyphenoxy)-3-pyridinyl]sulfonyl]-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[[6-(4-ethoxyphenoxy)-3-pyridinyl]sulfonyl]-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 58955043) is 2-[[6-(4-ethoxyphenoxy)-3-pyridinyl]sulfonyl]-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[[6-(4-ethoxyphenoxy)-3-pyridinyl]sulfonyl]-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[[6-(4-ethoxyphenoxy)-3-pyridinyl]sulfonyl]-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCc4c(C)ccc(F)c4C3C(=O)O)cn2)cc1.
What is the InChIKey of 2-[[6-(4-ethoxyphenoxy)-3-pyridinyl]sulfonyl]-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is WGEGRJDOUPXGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O6S/c1-3-32-16-5-7-17(8-6-16)33-21-11-9-18(14-26-21)34(30,31)27-13-12-19-15(2)4-10-20(25)22(19)23(27)24(28)29/h4-11,14,23H,3,12-13H2,1-2H3,(H,28,29).
What are the key properties of 2-[[6-(4-ethoxyphenoxy)-3-pyridinyl]sulfonyl]-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[[6-(4-ethoxyphenoxy)-3-pyridinyl]sulfonyl]-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 486.52 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-ethoxyphenoxy)-3-pyridinyl]sulfonyl]-8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 58955043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).