methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)imidazo[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

C42H36N4O8 — CID 160796678

IUPACmethyl 4-hydroxy-3-[1-(2-hydroxyphenyl)imidazo[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
SMILESCOC(=O)c1ccc(O)c(-c2nc(-c3ccccc3O)c3ccccn23)c1.COC(=O)c1ccc(O)c(-c2nc(-c3ccccc3O)c3n2CCCC3)c1
InChIInChI=1S/C21H20N2O4.C21H16N2O4/c2*1-27-21(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;2-12,24-25H,1H3
InChIKeySCNPGCRBERPPPD-UHFFFAOYSA-N
MW724.77 g/mol
LogP7.62
Rot. Bonds6

About methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)imidazo[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

methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)imidazo[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 160796678) has the molecular formula C42H36N4O8 and a molecular weight of 724.77 g/mol. Its IUPAC name is methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)imidazo[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.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-[1-(2-hydroxyphenyl)imidazo[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 CID160796678
Molecular FormulaC42H36N4O8
Molecular Weight724.77 g/mol
Exact Mass724.25
IUPAC Namemethyl 4-hydroxy-3-[1-(2-hydroxyphenyl)imidazo[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
SMILESCOC(=O)c1ccc(O)c(-c2nc(-c3ccccc3O)c3ccccn23)c1.COC(=O)c1ccc(O)c(-c2nc(-c3ccccc3O)c3n2CCCC3)c1
InChIInChI=1S/C21H20N2O4.C21H16N2O4/c2*1-27-21(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;2-12,24-25H,1H3
InChIKeySCNPGCRBERPPPD-UHFFFAOYSA-N
XLogP7.62
TPSA168.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.77
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)imidazo[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)imidazo[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?
The IUPAC name of methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)imidazo[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 (CID 160796678) is methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)imidazo[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.
What is the SMILES notation for methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)imidazo[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?
The canonical SMILES for methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)imidazo[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 is COC(=O)c1ccc(O)c(-c2nc(-c3ccccc3O)c3ccccn23)c1.COC(=O)c1ccc(O)c(-c2nc(-c3ccccc3O)c3n2CCCC3)c1.
What is the InChIKey of methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)imidazo[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?
The InChIKey is SCNPGCRBERPPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4.C21H16N2O4/c2*1-27-21(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;2-12,24-25H,1H3.
What are the key properties of methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)imidazo[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?
methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)imidazo[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 724.77 g/mol, XLogP of 7.62, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-[1-(2-hydroxyphenyl)imidazo[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 is sourced from PubChem (CID 160796678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).