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

C30H24N3O3+ — CID 174061714

IUPAC8-benzyl-6-(4-methylphenyl)-2-[(2-oxochromen-6-yl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESCc1ccc(-c2c[n+]3c(c(Cc4ccccc4)n2)NC(Cc2ccc4oc(=O)ccc4c2)C3=O)cc1
InChIInChI=1S/C30H23N3O3/c1-19-7-10-22(11-8-19)26-18-33-29(24(31-26)16-20-5-3-2-4-6-20)32-25(30(33)35)17-21-9-13-27-23(15-21)12-14-28(34)36-27/h2-15,18,25H,16-17H2,1H3/p+1
InChIKeyUQRTULLYFDNJBA-UHFFFAOYSA-O
MW474.54 g/mol
LogP4.72
Rot. Bonds5

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

8-benzyl-6-(4-methylphenyl)-2-[(2-oxochromen-6-yl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 174061714) has the molecular formula C30H24N3O3+ and a molecular weight of 474.54 g/mol. Its IUPAC name is 8-benzyl-6-(4-methylphenyl)-2-[(2-oxochromen-6-yl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

Compound Name8-benzyl-6-(4-methylphenyl)-2-[(2-oxochromen-6-yl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
PubChem CID174061714
Molecular FormulaC30H24N3O3+
Molecular Weight474.54 g/mol
Exact Mass474.18
IUPAC Name8-benzyl-6-(4-methylphenyl)-2-[(2-oxochromen-6-yl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESCc1ccc(-c2c[n+]3c(c(Cc4ccccc4)n2)NC(Cc2ccc4oc(=O)ccc4c2)C3=O)cc1
InChIInChI=1S/C30H23N3O3/c1-19-7-10-22(11-8-19)26-18-33-29(24(31-26)16-20-5-3-2-4-6-20)32-25(30(33)35)17-21-9-13-27-23(15-21)12-14-28(34)36-27/h2-15,18,25H,16-17H2,1H3/p+1
InChIKeyUQRTULLYFDNJBA-UHFFFAOYSA-O
XLogP4.72
TPSA76.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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-(4-methylphenyl)-2-[(2-oxochromen-6-yl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The IUPAC name of 8-benzyl-6-(4-methylphenyl)-2-[(2-oxochromen-6-yl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 174061714) is 8-benzyl-6-(4-methylphenyl)-2-[(2-oxochromen-6-yl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.
What is the SMILES notation for 8-benzyl-6-(4-methylphenyl)-2-[(2-oxochromen-6-yl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The canonical SMILES for 8-benzyl-6-(4-methylphenyl)-2-[(2-oxochromen-6-yl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is Cc1ccc(-c2c[n+]3c(c(Cc4ccccc4)n2)NC(Cc2ccc4oc(=O)ccc4c2)C3=O)cc1.
What is the InChIKey of 8-benzyl-6-(4-methylphenyl)-2-[(2-oxochromen-6-yl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The InChIKey is UQRTULLYFDNJBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H23N3O3/c1-19-7-10-22(11-8-19)26-18-33-29(24(31-26)16-20-5-3-2-4-6-20)32-25(30(33)35)17-21-9-13-27-23(15-21)12-14-28(34)36-27/h2-15,18,25H,16-17H2,1H3/p+1.
What are the key properties of 8-benzyl-6-(4-methylphenyl)-2-[(2-oxochromen-6-yl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
8-benzyl-6-(4-methylphenyl)-2-[(2-oxochromen-6-yl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 474.54 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-6-(4-methylphenyl)-2-[(2-oxochromen-6-yl)methyl]-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 174061714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).