methyl 2-[[1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]triazol-4-yl]methoxy]benzoate

C26H24N4O5S — CID 90677207

IUPACmethyl 2-[[1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]triazol-4-yl]methoxy]benzoate
SMILESCOC(=O)c1ccccc1OCc1cn(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nn1
InChIInChI=1S/C26H24N4O5S/c1-34-26(31)24-8-4-5-9-25(24)35-18-21-17-30(28-27-21)22-10-12-23(13-11-22)36(32,33)29-15-14-19-6-2-3-7-20(19)16-29/h2-13,17H,14-16,18H2,1H3
InChIKeyRLJHMONKPJEYAC-UHFFFAOYSA-N
MW504.57 g/mol
LogP3.38
Rot. Bonds7

About methyl 2-[[1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]triazol-4-yl]methoxy]benzoate

methyl 2-[[1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]triazol-4-yl]methoxy]benzoate (PubChem CID 90677207) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is methyl 2-[[1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]triazol-4-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]triazol-4-yl]methoxy]benzoate
PubChem CID90677207
Molecular FormulaC26H24N4O5S
Molecular Weight504.57 g/mol
Exact Mass504.15
IUPAC Namemethyl 2-[[1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]triazol-4-yl]methoxy]benzoate
SMILESCOC(=O)c1ccccc1OCc1cn(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nn1
InChIInChI=1S/C26H24N4O5S/c1-34-26(31)24-8-4-5-9-25(24)35-18-21-17-30(28-27-21)22-10-12-23(13-11-22)36(32,33)29-15-14-19-6-2-3-7-20(19)16-29/h2-13,17H,14-16,18H2,1H3
InChIKeyRLJHMONKPJEYAC-UHFFFAOYSA-N
XLogP3.38
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]triazol-4-yl]methoxy]benzoate?
The IUPAC name of methyl 2-[[1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]triazol-4-yl]methoxy]benzoate (CID 90677207) is methyl 2-[[1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]triazol-4-yl]methoxy]benzoate.
What is the SMILES notation for methyl 2-[[1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]triazol-4-yl]methoxy]benzoate?
The canonical SMILES for methyl 2-[[1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]triazol-4-yl]methoxy]benzoate is COC(=O)c1ccccc1OCc1cn(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nn1.
What is the InChIKey of methyl 2-[[1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]triazol-4-yl]methoxy]benzoate?
The InChIKey is RLJHMONKPJEYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-34-26(31)24-8-4-5-9-25(24)35-18-21-17-30(28-27-21)22-10-12-23(13-11-22)36(32,33)29-15-14-19-6-2-3-7-20(19)16-29/h2-13,17H,14-16,18H2,1H3.
What are the key properties of methyl 2-[[1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]triazol-4-yl]methoxy]benzoate?
methyl 2-[[1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]triazol-4-yl]methoxy]benzoate has a molecular weight of 504.57 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]triazol-4-yl]methoxy]benzoate is sourced from PubChem (CID 90677207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).