2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-ethylphenyl)acetamide

C28H28N4O2 — CID 92667261

IUPAC2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)[C@H](C)c3nc4ccccc4n32)c1
InChIInChI=1S/C28H28N4O2/c1-3-20-12-9-13-22(16-20)29-26(33)17-25-28(34)31(18-21-10-5-4-6-11-21)19(2)27-30-23-14-7-8-15-24(23)32(25)27/h4-16,19,25H,3,17-18H2,1-2H3,(H,29,33)/t19-,25+/m1/s1
InChIKeyGSSQKAPGNXBXAD-CLOONOSVSA-N
MW452.56 g/mol
LogP5.27
Rot. Bonds6

About 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-ethylphenyl)acetamide

2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-ethylphenyl)acetamide (PubChem CID 92667261) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-ethylphenyl)acetamide
PubChem CID92667261
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-ethylphenyl)acetamide
SMILESCCc1cccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)[C@H](C)c3nc4ccccc4n32)c1
InChIInChI=1S/C28H28N4O2/c1-3-20-12-9-13-22(16-20)29-26(33)17-25-28(34)31(18-21-10-5-4-6-11-21)19(2)27-30-23-14-7-8-15-24(23)32(25)27/h4-16,19,25H,3,17-18H2,1-2H3,(H,29,33)/t19-,25+/m1/s1
InChIKeyGSSQKAPGNXBXAD-CLOONOSVSA-N
XLogP5.27
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(4-methylphenyl)acetamide
CID 92667265
2-[(1S,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 92667236
N-benzyl-2-[(1S,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]acetamide
CID 92695446
2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 92667104
2-[(1S,4R)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 92667085
2-[(1S,4R)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[2-(4-ethoxyphenyl)ethyl]acetamide
CID 92667109
2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 92667084
2-[(1R)-3-[(3-methylphenyl)methyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]-N-phenylacetamide
CID 29264618
2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 98218529
2-[(1S)-3-benzyl-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]-N-(4-methylphenyl)acetamide
CID 31056559
N-(3-methoxyphenyl)-2-[(1R)-2-oxo-3-(2-phenylethyl)-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 39819617
2-[(1S)-3-butyl-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]-N-(4-ethylphenyl)acetamide
CID 29264604

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-ethylphenyl)acetamide?
The IUPAC name of 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-ethylphenyl)acetamide (CID 92667261) is 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-ethylphenyl)acetamide.
What is the SMILES notation for 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-ethylphenyl)acetamide?
The canonical SMILES for 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-ethylphenyl)acetamide is CCc1cccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)[C@H](C)c3nc4ccccc4n32)c1.
What is the InChIKey of 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-ethylphenyl)acetamide?
The InChIKey is GSSQKAPGNXBXAD-CLOONOSVSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-3-20-12-9-13-22(16-20)29-26(33)17-25-28(34)31(18-21-10-5-4-6-11-21)19(2)27-30-23-14-7-8-15-24(23)32(25)27/h4-16,19,25H,3,17-18H2,1-2H3,(H,29,33)/t19-,25+/m1/s1.
What are the key properties of 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-ethylphenyl)acetamide?
2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-ethylphenyl)acetamide has a molecular weight of 452.56 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-ethylphenyl)acetamide is sourced from PubChem (CID 92667261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).