methyl 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate

C29H33FN2O6S — CID 68679178

IUPACmethyl 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCN(CC)CCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)cc1)C2C(=O)OC
InChIInChI=1S/C29H33FN2O6S/c1-4-31(5-2)18-19-37-25-12-15-27-21(20-25)16-17-32(28(27)29(33)36-3)39(34,35)26-13-10-24(11-14-26)38-23-8-6-22(30)7-9-23/h6-15,20,28H,4-5,16-19H2,1-3H3
InChIKeyCLSJOXWGAFSJKN-UHFFFAOYSA-N
MW556.66 g/mol
LogP4.80
Rot. Bonds11

About methyl 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate

methyl 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 68679178) has the molecular formula C29H33FN2O6S and a molecular weight of 556.66 g/mol. Its IUPAC name is methyl 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID68679178
Molecular FormulaC29H33FN2O6S
Molecular Weight556.66 g/mol
Exact Mass556.20
IUPAC Namemethyl 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCN(CC)CCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)cc1)C2C(=O)OC
InChIInChI=1S/C29H33FN2O6S/c1-4-31(5-2)18-19-37-25-12-15-27-21(20-25)16-17-32(28(27)29(33)36-3)39(34,35)26-13-10-24(11-14-26)38-23-8-6-22(30)7-9-23/h6-15,20,28H,4-5,16-19H2,1-3H3
InChIKeyCLSJOXWGAFSJKN-UHFFFAOYSA-N
XLogP4.80
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of methyl 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 68679178) is methyl 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for methyl 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate is CCN(CC)CCOc1ccc2c(c1)CCN(S(=O)(=O)c1ccc(Oc3ccc(F)cc3)cc1)C2C(=O)OC.
What is the InChIKey of methyl 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is CLSJOXWGAFSJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O6S/c1-4-31(5-2)18-19-37-25-12-15-27-21(20-25)16-17-32(28(27)29(33)36-3)39(34,35)26-13-10-24(11-14-26)38-23-8-6-22(30)7-9-23/h6-15,20,28H,4-5,16-19H2,1-3H3.
What are the key properties of methyl 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate?
methyl 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 556.66 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(diethylamino)ethoxy]-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 68679178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).