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

C28H28N4O3 — CID 92667085

IUPAC2-[(1S,4R)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)[C@@H](C)c3nc4ccccc4n32)cc1
InChIInChI=1S/C28H28N4O3/c1-19-27-30-23-10-6-7-11-24(23)32(27)25(28(34)31(19)18-21-8-4-3-5-9-21)16-26(33)29-17-20-12-14-22(35-2)15-13-20/h3-15,19,25H,16-18H2,1-2H3,(H,29,33)/t19-,25+/m0/s1
InChIKeyARTLEYMDEZOTNS-UQBPGWFLSA-N
MW468.56 g/mol
LogP4.40
Rot. Bonds7

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

2-[(1S,4R)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 92667085) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[(1S,4R)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,4R)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID92667085
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name2-[(1S,4R)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)[C@@H](C)c3nc4ccccc4n32)cc1
InChIInChI=1S/C28H28N4O3/c1-19-27-30-23-10-6-7-11-24(23)32(27)25(28(34)31(19)18-21-8-4-3-5-9-21)16-26(33)29-17-20-12-14-22(35-2)15-13-20/h3-15,19,25H,16-18H2,1-2H3,(H,29,33)/t19-,25+/m0/s1
InChIKeyARTLEYMDEZOTNS-UQBPGWFLSA-N
XLogP4.40
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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-(4-methylphenyl)acetamide
CID 92667265
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,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-ethylphenyl)acetamide
CID 92667261
N-benzyl-2-[3-[2-(4-methoxyphenyl)ethyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 43854164
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
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
N-(4-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 43832437
N-benzyl-2-(3-butyl-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl)acetamide
CID 25251832
(1R,4S)-1-(4-methoxybenzoyl)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
CID 102116155

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 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) is 2-[(1S,4R)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1S,4R)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(1S,4R)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)[C@@H](C)c3nc4ccccc4n32)cc1.
What is the InChIKey of 2-[(1S,4R)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is ARTLEYMDEZOTNS-UQBPGWFLSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-19-27-30-23-10-6-7-11-24(23)32(27)25(28(34)31(19)18-21-8-4-3-5-9-21)16-26(33)29-17-20-12-14-22(35-2)15-13-20/h3-15,19,25H,16-18H2,1-2H3,(H,29,33)/t19-,25+/m0/s1.
What are the key properties of 2-[(1S,4R)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(1S,4R)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 468.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 92667085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).