8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

C26H24N3O2+ — CID 175018661

IUPAC8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESCc1cc(C)cc(-c2c[n+]3c(c(Cc4ccccc4)n2)NC(Cc2ccco2)C3=O)c1
InChIInChI=1S/C26H23N3O2/c1-17-11-18(2)13-20(12-17)24-16-29-25(22(27-24)14-19-7-4-3-5-8-19)28-23(26(29)30)15-21-9-6-10-31-21/h3-13,16,23H,14-15H2,1-2H3/p+1
InChIKeyBRYLPBVKNORHDS-UHFFFAOYSA-O
MW410.50 g/mol
LogP4.51
Rot. Bonds5

About 8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 175018661) has the molecular formula C26H24N3O2+ and a molecular weight of 410.50 g/mol. Its IUPAC name is 8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

Compound Name8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
PubChem CID175018661
Molecular FormulaC26H24N3O2+
Molecular Weight410.50 g/mol
Exact Mass410.19
IUPAC Name8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESCc1cc(C)cc(-c2c[n+]3c(c(Cc4ccccc4)n2)NC(Cc2ccco2)C3=O)c1
InChIInChI=1S/C26H23N3O2/c1-17-11-18(2)13-20(12-17)24-16-29-25(22(27-24)14-19-7-4-3-5-8-19)28-23(26(29)30)15-21-9-6-10-31-21/h3-13,16,23H,14-15H2,1-2H3/p+1
InChIKeyBRYLPBVKNORHDS-UHFFFAOYSA-O
XLogP4.51
TPSA59.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The IUPAC name of 8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 175018661) is 8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.
What is the SMILES notation for 8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The canonical SMILES for 8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is Cc1cc(C)cc(-c2c[n+]3c(c(Cc4ccccc4)n2)NC(Cc2ccco2)C3=O)c1.
What is the InChIKey of 8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The InChIKey is BRYLPBVKNORHDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23N3O2/c1-17-11-18(2)13-20(12-17)24-16-29-25(22(27-24)14-19-7-4-3-5-8-19)28-23(26(29)30)15-21-9-6-10-31-21/h3-13,16,23H,14-15H2,1-2H3/p+1.
What are the key properties of 8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 410.50 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 175018661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).