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

C26H23N4O3+ — CID 174244222

IUPAC2-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESNc1cc(CC2Nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)c[n+]3C2=O)ccc1O
InChIInChI=1S/C26H22N4O3/c27-20-12-17(6-11-24(20)32)14-22-26(33)30-15-23(18-7-9-19(31)10-8-18)28-21(25(30)29-22)13-16-4-2-1-3-5-16/h1-12,15,22H,13-14H2,(H4,27,28,29,31,32)/p+1
InChIKeySXEVOCALJVVWJZ-UHFFFAOYSA-O
MW439.50 g/mol
LogP3.30
Rot. Bonds5

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

2-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 174244222) has the molecular formula C26H23N4O3+ and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

Compound Name2-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
PubChem CID174244222
Molecular FormulaC26H23N4O3+
Molecular Weight439.50 g/mol
Exact Mass439.18
IUPAC Name2-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESNc1cc(CC2Nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)c[n+]3C2=O)ccc1O
InChIInChI=1S/C26H22N4O3/c27-20-12-17(6-11-24(20)32)14-22-26(33)30-15-23(18-7-9-19(31)10-8-18)28-21(25(30)29-22)13-16-4-2-1-3-5-16/h1-12,15,22H,13-14H2,(H4,27,28,29,31,32)/p+1
InChIKeySXEVOCALJVVWJZ-UHFFFAOYSA-O
XLogP3.30
TPSA112.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The IUPAC name of 2-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 174244222) is 2-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.
What is the SMILES notation for 2-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The canonical SMILES for 2-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is Nc1cc(CC2Nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)c[n+]3C2=O)ccc1O.
What is the InChIKey of 2-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The InChIKey is SXEVOCALJVVWJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22N4O3/c27-20-12-17(6-11-24(20)32)14-22-26(33)30-15-23(18-7-9-19(31)10-8-18)28-21(25(30)29-22)13-16-4-2-1-3-5-16/h1-12,15,22H,13-14H2,(H4,27,28,29,31,32)/p+1.
What are the key properties of 2-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
2-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 439.50 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-hydroxyphenyl)methyl]-8-benzyl-6-(4-hydroxyphenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 174244222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).