[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]methanesulfonic acid

C21H24F3NO5S — CID 86637942

IUPAC[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]methanesulfonic acid
SMILESCOc1cc2c(cc1OC)C(CCc1ccc(C(F)(F)F)cc1)(CS(=O)(=O)O)NCC2
InChIInChI=1S/C21H24F3NO5S/c1-29-18-11-15-8-10-25-20(13-31(26,27)28,17(15)12-19(18)30-2)9-7-14-3-5-16(6-4-14)21(22,23)24/h3-6,11-12,25H,7-10,13H2,1-2H3,(H,26,27,28)
InChIKeySHZPOGMTQBKCCD-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.58
Rot. Bonds7

About [6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]methanesulfonic acid

[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]methanesulfonic acid (PubChem CID 86637942) has the molecular formula C21H24F3NO5S and a molecular weight of 459.49 g/mol. Its IUPAC name is [6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]methanesulfonic acid.

Molecular Properties

Compound Name[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]methanesulfonic acid
PubChem CID86637942
Molecular FormulaC21H24F3NO5S
Molecular Weight459.49 g/mol
Exact Mass459.13
IUPAC Name[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]methanesulfonic acid
SMILESCOc1cc2c(cc1OC)C(CCc1ccc(C(F)(F)F)cc1)(CS(=O)(=O)O)NCC2
InChIInChI=1S/C21H24F3NO5S/c1-29-18-11-15-8-10-25-20(13-31(26,27)28,17(15)12-19(18)30-2)9-7-14-3-5-16(6-4-14)21(22,23)24/h3-6,11-12,25H,7-10,13H2,1-2H3,(H,26,27,28)
InChIKeySHZPOGMTQBKCCD-UHFFFAOYSA-N
XLogP3.58
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]methanesulfonic acid?
The IUPAC name of [6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]methanesulfonic acid (CID 86637942) is [6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]methanesulfonic acid.
What is the SMILES notation for [6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]methanesulfonic acid?
The canonical SMILES for [6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]methanesulfonic acid is COc1cc2c(cc1OC)C(CCc1ccc(C(F)(F)F)cc1)(CS(=O)(=O)O)NCC2.
What is the InChIKey of [6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]methanesulfonic acid?
The InChIKey is SHZPOGMTQBKCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO5S/c1-29-18-11-15-8-10-25-20(13-31(26,27)28,17(15)12-19(18)30-2)9-7-14-3-5-16(6-4-14)21(22,23)24/h3-6,11-12,25H,7-10,13H2,1-2H3,(H,26,27,28).
What are the key properties of [6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]methanesulfonic acid?
[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]methanesulfonic acid has a molecular weight of 459.49 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-yl]methanesulfonic acid is sourced from PubChem (CID 86637942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).