[8-benzyl-2-(furan-2-ylmethyl)-6-(3-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-6-(3-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate

C54H44N6O8 — CID 135368731

IUPAC[8-benzyl-2-(furan-2-ylmethyl)-6-(3-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-6-(3-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate
SMILESCC(=O)Oc1c(Cc2ccc(O)cc2)nc2c(Cc3ccccc3)nc(-c3cccc(O)c3)cn12.CC(=O)Oc1c(Cc2ccco2)nc2c(Cc3ccccc3)nc(-c3cccc(O)c3)cn12
InChIInChI=1S/C28H23N3O4.C26H21N3O4/c1-18(32)35-28-25(15-20-10-12-22(33)13-11-20)30-27-24(14-19-6-3-2-4-7-19)29-26(17-31(27)28)21-8-5-9-23(34)16-21;1-17(30)33-26-23(15-21-11-6-12-32-21)28-25-22(13-18-7-3-2-4-8-18)27-24(16-29(25)26)19-9-5-10-20(31)14-19/h2-13,16-17,33-34H,14-15H2,1H3;2-12,14,16,31H,13,15H2,1H3
InChIKeyYLMVFPSPBCERET-UHFFFAOYSA-N
MW904.98 g/mol
LogP9.72
Rot. Bonds12

About [8-benzyl-2-(furan-2-ylmethyl)-6-(3-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-6-(3-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate

[8-benzyl-2-(furan-2-ylmethyl)-6-(3-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-6-(3-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate (PubChem CID 135368731) has the molecular formula C54H44N6O8 and a molecular weight of 904.98 g/mol. Its IUPAC name is [8-benzyl-2-(furan-2-ylmethyl)-6-(3-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-6-(3-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate.

Molecular Properties

Compound Name[8-benzyl-2-(furan-2-ylmethyl)-6-(3-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-6-(3-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate
PubChem CID135368731
Molecular FormulaC54H44N6O8
Molecular Weight904.98 g/mol
Exact Mass904.32
IUPAC Name[8-benzyl-2-(furan-2-ylmethyl)-6-(3-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-6-(3-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate
SMILESCC(=O)Oc1c(Cc2ccc(O)cc2)nc2c(Cc3ccccc3)nc(-c3cccc(O)c3)cn12.CC(=O)Oc1c(Cc2ccco2)nc2c(Cc3ccccc3)nc(-c3cccc(O)c3)cn12
InChIInChI=1S/C28H23N3O4.C26H21N3O4/c1-18(32)35-28-25(15-20-10-12-22(33)13-11-20)30-27-24(14-19-6-3-2-4-7-19)29-26(17-31(27)28)21-8-5-9-23(34)16-21;1-17(30)33-26-23(15-21-11-6-12-32-21)28-25-22(13-18-7-3-2-4-8-18)27-24(16-29(25)26)19-9-5-10-20(31)14-19/h2-13,16-17,33-34H,14-15H2,1H3;2-12,14,16,31H,13,15H2,1H3
InChIKeyYLMVFPSPBCERET-UHFFFAOYSA-N
XLogP9.72
TPSA186.81 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.98
LogP ≤ 59.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze [8-benzyl-2-(furan-2-ylmethyl)-6-(3-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-6-(3-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-benzyl-2-(furan-2-ylmethyl)-6-(3-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-6-(3-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate?
The IUPAC name of [8-benzyl-2-(furan-2-ylmethyl)-6-(3-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-6-(3-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate (CID 135368731) is [8-benzyl-2-(furan-2-ylmethyl)-6-(3-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-6-(3-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate.
What is the SMILES notation for [8-benzyl-2-(furan-2-ylmethyl)-6-(3-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-6-(3-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate?
The canonical SMILES for [8-benzyl-2-(furan-2-ylmethyl)-6-(3-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-6-(3-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate is CC(=O)Oc1c(Cc2ccc(O)cc2)nc2c(Cc3ccccc3)nc(-c3cccc(O)c3)cn12.CC(=O)Oc1c(Cc2ccco2)nc2c(Cc3ccccc3)nc(-c3cccc(O)c3)cn12.
What is the InChIKey of [8-benzyl-2-(furan-2-ylmethyl)-6-(3-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-6-(3-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate?
The InChIKey is YLMVFPSPBCERET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4.C26H21N3O4/c1-18(32)35-28-25(15-20-10-12-22(33)13-11-20)30-27-24(14-19-6-3-2-4-7-19)29-26(17-31(27)28)21-8-5-9-23(34)16-21;1-17(30)33-26-23(15-21-11-6-12-32-21)28-25-22(13-18-7-3-2-4-8-18)27-24(16-29(25)26)19-9-5-10-20(31)14-19/h2-13,16-17,33-34H,14-15H2,1H3;2-12,14,16,31H,13,15H2,1H3.
What are the key properties of [8-benzyl-2-(furan-2-ylmethyl)-6-(3-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-6-(3-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate?
[8-benzyl-2-(furan-2-ylmethyl)-6-(3-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-6-(3-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate has a molecular weight of 904.98 g/mol, XLogP of 9.72, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [8-benzyl-2-(furan-2-ylmethyl)-6-(3-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] acetate;[8-benzyl-6-(3-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-yl] acetate is sourced from PubChem (CID 135368731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).