2-benzyl-6-(4-hydroxyphenyl)-8-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

C26H22N3O2+ — CID 175785582

IUPAC2-benzyl-6-(4-hydroxyphenyl)-8-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILES[2H]c1c([2H])c([2H])c(Cc2nc(-c3ccc(O)cc3)c[n+]3c2NC(Cc2ccccc2)C3=O)c([2H])c1[2H]
InChIInChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,23,30H,15-16H2/p+1/i1D,3D,4D,7D,8D
InChIKeyUMEPBAWNSZJSCE-DYVTXVBDSA-O
MW413.51 g/mol
LogP4.01
Rot. Bonds5

About 2-benzyl-6-(4-hydroxyphenyl)-8-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

2-benzyl-6-(4-hydroxyphenyl)-8-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 175785582) has the molecular formula C26H22N3O2+ and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-benzyl-6-(4-hydroxyphenyl)-8-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

Compound Name2-benzyl-6-(4-hydroxyphenyl)-8-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
PubChem CID175785582
Molecular FormulaC26H22N3O2+
Molecular Weight413.51 g/mol
Exact Mass413.20
IUPAC Name2-benzyl-6-(4-hydroxyphenyl)-8-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILES[2H]c1c([2H])c([2H])c(Cc2nc(-c3ccc(O)cc3)c[n+]3c2NC(Cc2ccccc2)C3=O)c([2H])c1[2H]
InChIInChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,23,30H,15-16H2/p+1/i1D,3D,4D,7D,8D
InChIKeyUMEPBAWNSZJSCE-DYVTXVBDSA-O
XLogP4.01
TPSA66.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.01
H-Bond Donors ≤ 52
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 2-benzyl-6-(4-hydroxyphenyl)-8-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The IUPAC name of 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) is 2-benzyl-6-(4-hydroxyphenyl)-8-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.
What is the SMILES notation for 2-benzyl-6-(4-hydroxyphenyl)-8-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The canonical SMILES for 2-benzyl-6-(4-hydroxyphenyl)-8-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is [2H]c1c([2H])c([2H])c(Cc2nc(-c3ccc(O)cc3)c[n+]3c2NC(Cc2ccccc2)C3=O)c([2H])c1[2H].
What is the InChIKey of 2-benzyl-6-(4-hydroxyphenyl)-8-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The InChIKey is UMEPBAWNSZJSCE-DYVTXVBDSA-O. The full InChI is InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,23,30H,15-16H2/p+1/i1D,3D,4D,7D,8D.
What are the key properties of 2-benzyl-6-(4-hydroxyphenyl)-8-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
2-benzyl-6-(4-hydroxyphenyl)-8-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 413.51 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(4-hydroxyphenyl)-8-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 175785582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).