8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

C29H28N3O2+ — CID 174082091

IUPAC8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESCOCc1cccc(CC2Nc3c(Cc4ccccc4)nc(-c4cccc(C)c4)c[n+]3C2=O)c1
InChIInChI=1S/C29H27N3O2/c1-20-8-6-13-24(14-20)27-18-32-28(25(30-27)16-21-9-4-3-5-10-21)31-26(29(32)33)17-22-11-7-12-23(15-22)19-34-2/h3-15,18,26H,16-17,19H2,1-2H3/p+1
InChIKeyCQDJMGZFKVZFKH-UHFFFAOYSA-O
MW450.56 g/mol
LogP4.76
Rot. Bonds7

About 8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 174082091) has the molecular formula C29H28N3O2+ and a molecular weight of 450.56 g/mol. Its IUPAC name is 8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

Compound Name8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
PubChem CID174082091
Molecular FormulaC29H28N3O2+
Molecular Weight450.56 g/mol
Exact Mass450.22
IUPAC Name8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESCOCc1cccc(CC2Nc3c(Cc4ccccc4)nc(-c4cccc(C)c4)c[n+]3C2=O)c1
InChIInChI=1S/C29H27N3O2/c1-20-8-6-13-24(14-20)27-18-32-28(25(30-27)16-21-9-4-3-5-10-21)31-26(29(32)33)17-22-11-7-12-23(15-22)19-34-2/h3-15,18,26H,16-17,19H2,1-2H3/p+1
InChIKeyCQDJMGZFKVZFKH-UHFFFAOYSA-O
XLogP4.76
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.76
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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Related Compounds

8-benzyl-6-(3-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174082060
8-benzyl-6-(3,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 175018661
8-benzyl-6-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 167599934
8-benzyl-6-(4-methylphenyl)-2-[(2-oxochromen-6-yl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174061714
8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 136611625
2-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174244222
8-benzyl-2-(1H-imidazol-2-ylmethyl)-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 152751634
2-[[4-(3-aminopropoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174061703
6-(4-amino-3-fluorophenyl)-8-benzyl-2-[(4-hydroxyphenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174809286
8-benzyl-2-[[3-chloro-4-(heptylamino)phenyl]methyl]-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174083732
6-(4-amino-3-fluorophenyl)-8-benzyl-2-(furan-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 175018274
6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid
CID 154024306

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The IUPAC name of 8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 174082091) is 8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.
What is the SMILES notation for 8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The canonical SMILES for 8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is COCc1cccc(CC2Nc3c(Cc4ccccc4)nc(-c4cccc(C)c4)c[n+]3C2=O)c1.
What is the InChIKey of 8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The InChIKey is CQDJMGZFKVZFKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H27N3O2/c1-20-8-6-13-24(14-20)27-18-32-28(25(30-27)16-21-9-4-3-5-10-21)31-26(29(32)33)17-22-11-7-12-23(15-22)19-34-2/h3-15,18,26H,16-17,19H2,1-2H3/p+1.
What are the key properties of 8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 450.56 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-2-[[3-(methoxymethyl)phenyl]methyl]-6-(3-methylphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 174082091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).