N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-fluorophenyl)methoxy]-3-methylisoquinoline-6-carboxamide

C28H27FN2O5S — CID 145315178

IUPACN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-fluorophenyl)methoxy]-3-methylisoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OCc4ccc(F)cc4)nc(C)cc3c2)cc1
InChIInChI=1S/C28H27FN2O5S/c1-3-37(34,35)24-11-6-20(7-12-24)26(16-32)31-27(33)21-8-13-25-22(15-21)14-18(2)30-28(25)36-17-19-4-9-23(29)10-5-19/h4-15,26,32H,3,16-17H2,1-2H3,(H,31,33)/t26-/m0/s1
InChIKeyQGFVZECNLZGSKA-SANMLTNESA-N
MW522.60 g/mol
LogP4.52
Rot. Bonds9

About N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-fluorophenyl)methoxy]-3-methylisoquinoline-6-carboxamide

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-fluorophenyl)methoxy]-3-methylisoquinoline-6-carboxamide (PubChem CID 145315178) has the molecular formula C28H27FN2O5S and a molecular weight of 522.60 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-fluorophenyl)methoxy]-3-methylisoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-fluorophenyl)methoxy]-3-methylisoquinoline-6-carboxamide
PubChem CID145315178
Molecular FormulaC28H27FN2O5S
Molecular Weight522.60 g/mol
Exact Mass522.16
IUPAC NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-fluorophenyl)methoxy]-3-methylisoquinoline-6-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OCc4ccc(F)cc4)nc(C)cc3c2)cc1
InChIInChI=1S/C28H27FN2O5S/c1-3-37(34,35)24-11-6-20(7-12-24)26(16-32)31-27(33)21-8-13-25-22(15-21)14-18(2)30-28(25)36-17-19-4-9-23(29)10-5-19/h4-15,26,32H,3,16-17H2,1-2H3,(H,31,33)/t26-/m0/s1
InChIKeyQGFVZECNLZGSKA-SANMLTNESA-N
XLogP4.52
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-fluorophenyl)methoxy]-3-methylisoquinoline-6-carboxamide with MolForge

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Related Compounds

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide
CID 135332645
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)phenoxy]methyl]isoquinoline-6-carboxamide
CID 135332646
4-(1-ethylsulfonyl-2-hydroxy-1-phenylethyl)-3-methyl-1-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methoxy]isoquinoline-6-carboxamide
CID 135332698
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
CID 135332736
N-[(2R)-2-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
CID 135332737
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332763
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332764
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332811
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332812
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-3-methyl-1-[[1-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332819
N-[[4-(3-ethoxy-2-fluorophenyl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide
CID 138592941
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carboxamide
CID 141529948

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-fluorophenyl)methoxy]-3-methylisoquinoline-6-carboxamide?
The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-fluorophenyl)methoxy]-3-methylisoquinoline-6-carboxamide (CID 145315178) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-fluorophenyl)methoxy]-3-methylisoquinoline-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-fluorophenyl)methoxy]-3-methylisoquinoline-6-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-fluorophenyl)methoxy]-3-methylisoquinoline-6-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(OCc4ccc(F)cc4)nc(C)cc3c2)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-fluorophenyl)methoxy]-3-methylisoquinoline-6-carboxamide?
The InChIKey is QGFVZECNLZGSKA-SANMLTNESA-N. The full InChI is InChI=1S/C28H27FN2O5S/c1-3-37(34,35)24-11-6-20(7-12-24)26(16-32)31-27(33)21-8-13-25-22(15-21)14-18(2)30-28(25)36-17-19-4-9-23(29)10-5-19/h4-15,26,32H,3,16-17H2,1-2H3,(H,31,33)/t26-/m0/s1.
What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-fluorophenyl)methoxy]-3-methylisoquinoline-6-carboxamide?
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-fluorophenyl)methoxy]-3-methylisoquinoline-6-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[(4-fluorophenyl)methoxy]-3-methylisoquinoline-6-carboxamide is sourced from PubChem (CID 145315178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).