methyl 2-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]benzoate

C28H28N4O7S — CID 90677216

IUPACmethyl 2-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]benzoate
SMILESCOC(=O)c1ccccc1OCc1cn(-c2ccc(S(=O)(=O)N3CCc4cc(OC)c(OC)cc4C3)cc2)nn1
InChIInChI=1S/C28H28N4O7S/c1-36-26-14-19-12-13-31(16-20(19)15-27(26)37-2)40(34,35)23-10-8-22(9-11-23)32-17-21(29-30-32)18-39-25-7-5-4-6-24(25)28(33)38-3/h4-11,14-15,17H,12-13,16,18H2,1-3H3
InChIKeyGUMNMPROESUYOL-UHFFFAOYSA-N
MW564.62 g/mol
LogP3.40
Rot. Bonds9

About methyl 2-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]benzoate

methyl 2-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]benzoate (PubChem CID 90677216) has the molecular formula C28H28N4O7S and a molecular weight of 564.62 g/mol. Its IUPAC name is methyl 2-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]benzoate
PubChem CID90677216
Molecular FormulaC28H28N4O7S
Molecular Weight564.62 g/mol
Exact Mass564.17
IUPAC Namemethyl 2-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]benzoate
SMILESCOC(=O)c1ccccc1OCc1cn(-c2ccc(S(=O)(=O)N3CCc4cc(OC)c(OC)cc4C3)cc2)nn1
InChIInChI=1S/C28H28N4O7S/c1-36-26-14-19-12-13-31(16-20(19)15-27(26)37-2)40(34,35)23-10-8-22(9-11-23)32-17-21(29-30-32)18-39-25-7-5-4-6-24(25)28(33)38-3/h4-11,14-15,17H,12-13,16,18H2,1-3H3
InChIKeyGUMNMPROESUYOL-UHFFFAOYSA-N
XLogP3.40
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]benzoate?
The IUPAC name of methyl 2-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]benzoate (CID 90677216) is methyl 2-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]benzoate.
What is the SMILES notation for methyl 2-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]benzoate?
The canonical SMILES for methyl 2-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]benzoate is COC(=O)c1ccccc1OCc1cn(-c2ccc(S(=O)(=O)N3CCc4cc(OC)c(OC)cc4C3)cc2)nn1.
What is the InChIKey of methyl 2-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]benzoate?
The InChIKey is GUMNMPROESUYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O7S/c1-36-26-14-19-12-13-31(16-20(19)15-27(26)37-2)40(34,35)23-10-8-22(9-11-23)32-17-21(29-30-32)18-39-25-7-5-4-6-24(25)28(33)38-3/h4-11,14-15,17H,12-13,16,18H2,1-3H3.
What are the key properties of methyl 2-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]benzoate?
methyl 2-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]benzoate has a molecular weight of 564.62 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]benzoate is sourced from PubChem (CID 90677216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).