tert-butyl 3-[8-benzyl-2-(furan-2-ylmethyl)-3-hydroxyimidazo[1,2-a]pyrazin-6-yl]benzoate

C29H27N3O4 — CID 137316658

IUPACtert-butyl 3-[8-benzyl-2-(furan-2-ylmethyl)-3-hydroxyimidazo[1,2-a]pyrazin-6-yl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2cn3c(O)c(Cc4ccco4)nc3c(Cc3ccccc3)n2)c1
InChIInChI=1S/C29H27N3O4/c1-29(2,3)36-28(34)21-12-7-11-20(16-21)25-18-32-26(23(30-25)15-19-9-5-4-6-10-19)31-24(27(32)33)17-22-13-8-14-35-22/h4-14,16,18,33H,15,17H2,1-3H3
InChIKeyMXFLEVZIYCQGDT-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.83
Rot. Bonds6

About tert-butyl 3-[8-benzyl-2-(furan-2-ylmethyl)-3-hydroxyimidazo[1,2-a]pyrazin-6-yl]benzoate

tert-butyl 3-[8-benzyl-2-(furan-2-ylmethyl)-3-hydroxyimidazo[1,2-a]pyrazin-6-yl]benzoate (PubChem CID 137316658) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is tert-butyl 3-[8-benzyl-2-(furan-2-ylmethyl)-3-hydroxyimidazo[1,2-a]pyrazin-6-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[8-benzyl-2-(furan-2-ylmethyl)-3-hydroxyimidazo[1,2-a]pyrazin-6-yl]benzoate
PubChem CID137316658
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Nametert-butyl 3-[8-benzyl-2-(furan-2-ylmethyl)-3-hydroxyimidazo[1,2-a]pyrazin-6-yl]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(-c2cn3c(O)c(Cc4ccco4)nc3c(Cc3ccccc3)n2)c1
InChIInChI=1S/C29H27N3O4/c1-29(2,3)36-28(34)21-12-7-11-20(16-21)25-18-32-26(23(30-25)15-19-9-5-4-6-10-19)31-24(27(32)33)17-22-13-8-14-35-22/h4-14,16,18,33H,15,17H2,1-3H3
InChIKeyMXFLEVZIYCQGDT-UHFFFAOYSA-N
XLogP5.83
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-benzyl-2-(furan-2-ylmethyl)-3-hydroxyimidazo[1,2-a]pyrazin-6-yl]benzoate?
The IUPAC name of tert-butyl 3-[8-benzyl-2-(furan-2-ylmethyl)-3-hydroxyimidazo[1,2-a]pyrazin-6-yl]benzoate (CID 137316658) is tert-butyl 3-[8-benzyl-2-(furan-2-ylmethyl)-3-hydroxyimidazo[1,2-a]pyrazin-6-yl]benzoate.
What is the SMILES notation for tert-butyl 3-[8-benzyl-2-(furan-2-ylmethyl)-3-hydroxyimidazo[1,2-a]pyrazin-6-yl]benzoate?
The canonical SMILES for tert-butyl 3-[8-benzyl-2-(furan-2-ylmethyl)-3-hydroxyimidazo[1,2-a]pyrazin-6-yl]benzoate is CC(C)(C)OC(=O)c1cccc(-c2cn3c(O)c(Cc4ccco4)nc3c(Cc3ccccc3)n2)c1.
What is the InChIKey of tert-butyl 3-[8-benzyl-2-(furan-2-ylmethyl)-3-hydroxyimidazo[1,2-a]pyrazin-6-yl]benzoate?
The InChIKey is MXFLEVZIYCQGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-29(2,3)36-28(34)21-12-7-11-20(16-21)25-18-32-26(23(30-25)15-19-9-5-4-6-10-19)31-24(27(32)33)17-22-13-8-14-35-22/h4-14,16,18,33H,15,17H2,1-3H3.
What are the key properties of tert-butyl 3-[8-benzyl-2-(furan-2-ylmethyl)-3-hydroxyimidazo[1,2-a]pyrazin-6-yl]benzoate?
tert-butyl 3-[8-benzyl-2-(furan-2-ylmethyl)-3-hydroxyimidazo[1,2-a]pyrazin-6-yl]benzoate has a molecular weight of 481.55 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[8-benzyl-2-(furan-2-ylmethyl)-3-hydroxyimidazo[1,2-a]pyrazin-6-yl]benzoate is sourced from PubChem (CID 137316658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).