methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]benzoate

C21H20N2O4 — CID 160796679

IUPACmethyl 4-hydroxy-3-[1-(2-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(O)c(-c2nc(-c3ccccc3O)c3n2CCCC3)c1
InChIInChI=1S/C21H20N2O4/c1-27-21(26)13-9-10-18(25)15(12-13)20-22-19(14-6-2-3-8-17(14)24)16-7-4-5-11-23(16)20/h2-3,6,8-10,12,24-25H,4-5,7,11H2,1H3
InChIKeyAKUTXNIRRWGGJZ-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.75
Rot. Bonds3

About methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]benzoate

methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]benzoate (PubChem CID 160796679) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-[1-(2-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]benzoate
PubChem CID160796679
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl 4-hydroxy-3-[1-(2-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]benzoate
SMILESCOC(=O)c1ccc(O)c(-c2nc(-c3ccccc3O)c3n2CCCC3)c1
InChIInChI=1S/C21H20N2O4/c1-27-21(26)13-9-10-18(25)15(12-13)20-22-19(14-6-2-3-8-17(14)24)16-7-4-5-11-23(16)20/h2-3,6,8-10,12,24-25H,4-5,7,11H2,1H3
InChIKeyAKUTXNIRRWGGJZ-UHFFFAOYSA-N
XLogP3.75
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]benzoate?
The IUPAC name of methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]benzoate (CID 160796679) is methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]benzoate.
What is the SMILES notation for methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]benzoate?
The canonical SMILES for methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]benzoate is COC(=O)c1ccc(O)c(-c2nc(-c3ccccc3O)c3n2CCCC3)c1.
What is the InChIKey of methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]benzoate?
The InChIKey is AKUTXNIRRWGGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-27-21(26)13-9-10-18(25)15(12-13)20-22-19(14-6-2-3-8-17(14)24)16-7-4-5-11-23(16)20/h2-3,6,8-10,12,24-25H,4-5,7,11H2,1H3.
What are the key properties of methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]benzoate?
methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]benzoate has a molecular weight of 364.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]benzoate is sourced from PubChem (CID 160796679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).