2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C29H31FN2O6S — CID 11948050

IUPAC2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccc(OCCN3CCCCC3)cc2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H31FN2O6S/c30-22-4-6-23(7-5-22)38-24-8-11-26(12-9-24)39(35,36)32-17-14-21-20-25(10-13-27(21)28(32)29(33)34)37-19-18-31-15-2-1-3-16-31/h4-13,20,28H,1-3,14-19H2,(H,33,34)
InChIKeySQTYIPJPYKZZNX-UHFFFAOYSA-N
MW554.64 g/mol
LogP4.86
Rot. Bonds9

About 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 11948050) has the molecular formula C29H31FN2O6S and a molecular weight of 554.64 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID11948050
Molecular FormulaC29H31FN2O6S
Molecular Weight554.64 g/mol
Exact Mass554.19
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccc(OCCN3CCCCC3)cc2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H31FN2O6S/c30-22-4-6-23(7-5-22)38-24-8-11-26(12-9-24)39(35,36)32-17-14-21-20-25(10-13-27(21)28(32)29(33)34)37-19-18-31-15-2-1-3-16-31/h4-13,20,28H,1-3,14-19H2,(H,33,34)
InChIKeySQTYIPJPYKZZNX-UHFFFAOYSA-N
XLogP4.86
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 11948050) is 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is O=C(O)C1c2ccc(OCCN3CCCCC3)cc2CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is SQTYIPJPYKZZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O6S/c30-22-4-6-23(7-5-22)38-24-8-11-26(12-9-24)39(35,36)32-17-14-21-20-25(10-13-27(21)28(32)29(33)34)37-19-18-31-15-2-1-3-16-31/h4-13,20,28H,1-3,14-19H2,(H,33,34).
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 554.64 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]sulfonyl-6-(2-piperidin-1-ylethoxy)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 11948050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).