8-benzyl-6-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

C25H21N4O+ — CID 167599934

IUPAC8-benzyl-6-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESO=C1C(Cc2ccncc2)Nc2c(Cc3ccccc3)nc(-c3ccccc3)c[n+]21
InChIInChI=1S/C25H20N4O/c30-25-22(16-19-11-13-26-14-12-19)28-24-21(15-18-7-3-1-4-8-18)27-23(17-29(24)25)20-9-5-2-6-10-20/h1-14,17,22H,15-16H2/p+1
InChIKeyPEXWEIPIGBCBAY-UHFFFAOYSA-O
MW393.47 g/mol
LogP3.70
Rot. Bonds5

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

8-benzyl-6-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 167599934) has the molecular formula C25H21N4O+ and a molecular weight of 393.47 g/mol. Its IUPAC name is 8-benzyl-6-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

Compound Name8-benzyl-6-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
PubChem CID167599934
Molecular FormulaC25H21N4O+
Molecular Weight393.47 g/mol
Exact Mass393.17
IUPAC Name8-benzyl-6-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESO=C1C(Cc2ccncc2)Nc2c(Cc3ccccc3)nc(-c3ccccc3)c[n+]21
InChIInChI=1S/C25H20N4O/c30-25-22(16-19-11-13-26-14-12-19)28-24-21(15-18-7-3-1-4-8-18)27-23(17-29(24)25)20-9-5-2-6-10-20/h1-14,17,22H,15-16H2/p+1
InChIKeyPEXWEIPIGBCBAY-UHFFFAOYSA-O
XLogP3.70
TPSA58.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.70
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-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The IUPAC name of 8-benzyl-6-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 167599934) is 8-benzyl-6-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.
What is the SMILES notation for 8-benzyl-6-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The canonical SMILES for 8-benzyl-6-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is O=C1C(Cc2ccncc2)Nc2c(Cc3ccccc3)nc(-c3ccccc3)c[n+]21.
What is the InChIKey of 8-benzyl-6-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The InChIKey is PEXWEIPIGBCBAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20N4O/c30-25-22(16-19-11-13-26-14-12-19)28-24-21(15-18-7-3-1-4-8-18)27-23(17-29(24)25)20-9-5-2-6-10-20/h1-14,17,22H,15-16H2/p+1.
What are the key properties of 8-benzyl-6-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
8-benzyl-6-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 393.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-6-phenyl-2-(pyridin-4-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 167599934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).