2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

C26H21N4O2+ — CID 175842216

IUPAC2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESO=C1C(Cc2ccccc2)Nc2c(-c3ccccn3)nc(C=Cc3ccc(O)cc3)c[n+]21
InChIInChI=1S/C26H20N4O2/c31-21-13-10-18(11-14-21)9-12-20-17-30-25(24(28-20)22-8-4-5-15-27-22)29-23(26(30)32)16-19-6-2-1-3-7-19/h1-15,17,23,31H,16H2/p+1
InChIKeyFIJUFMWKDSCPCY-UHFFFAOYSA-O
MW421.48 g/mol
LogP3.98
Rot. Bonds5

About 2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 175842216) has the molecular formula C26H21N4O2+ and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

Compound Name2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
PubChem CID175842216
Molecular FormulaC26H21N4O2+
Molecular Weight421.48 g/mol
Exact Mass421.17
IUPAC Name2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESO=C1C(Cc2ccccc2)Nc2c(-c3ccccn3)nc(C=Cc3ccc(O)cc3)c[n+]21
InChIInChI=1S/C26H20N4O2/c31-21-13-10-18(11-14-21)9-12-20-17-30-25(24(28-20)22-8-4-5-15-27-22)29-23(26(30)32)16-19-6-2-1-3-7-19/h1-15,17,23,31H,16H2/p+1
InChIKeyFIJUFMWKDSCPCY-UHFFFAOYSA-O
XLogP3.98
TPSA78.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 173072707
2-benzyl-6-[(E)-2-phenylethenyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174057534
2-benzyl-6-(4-hydroxyphenyl)-8-phenylsulfanyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 173381262
2-benzyl-6-(4-hydroxyphenyl)-8-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 175785582
8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 136611625
6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(4-nitrophenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 152774252
4-(2-pyridin-2-ylethenyl)phenol
CID 4736878
6-(4-amino-3-fluorophenyl)-8-benzyl-2-[(4-hydroxyphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174809286
2-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174244222
2-benzyl-8-phenoxy-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 173381414
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343
8-benzyl-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174082060

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The IUPAC name of 2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 175842216) is 2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.
What is the SMILES notation for 2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The canonical SMILES for 2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is O=C1C(Cc2ccccc2)Nc2c(-c3ccccn3)nc(C=Cc3ccc(O)cc3)c[n+]21.
What is the InChIKey of 2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The InChIKey is FIJUFMWKDSCPCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H20N4O2/c31-21-13-10-18(11-14-21)9-12-20-17-30-25(24(28-20)22-8-4-5-15-27-22)29-23(26(30)32)16-19-6-2-1-3-7-19/h1-15,17,23,31H,16H2/p+1.
What are the key properties of 2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 421.48 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[2-(4-hydroxyphenyl)ethenyl]-8-pyridin-2-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 175842216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).