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

C27H25ClN4O2 — CID 92667236

IUPAC2-[(1S,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)[C@@H](C)c3nc4ccccc4n32)cc1Cl
InChIInChI=1S/C27H25ClN4O2/c1-17-12-13-20(14-21(17)28)29-25(33)15-24-27(34)31(16-19-8-4-3-5-9-19)18(2)26-30-22-10-6-7-11-23(22)32(24)26/h3-14,18,24H,15-16H2,1-2H3,(H,29,33)/t18-,24-/m0/s1
InChIKeyDNBFTZGUNWGNND-UUOWRZLLSA-N
MW472.98 g/mol
LogP5.67
Rot. Bonds5

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

2-[(1S,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 92667236) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 2-[(1S,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID92667236
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name2-[(1S,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)[C@@H](C)c3nc4ccccc4n32)cc1Cl
InChIInChI=1S/C27H25ClN4O2/c1-17-12-13-20(14-21(17)28)29-25(33)15-24-27(34)31(16-19-8-4-3-5-9-19)18(2)26-30-22-10-6-7-11-23(22)32(24)26/h3-14,18,24H,15-16H2,1-2H3,(H,29,33)/t18-,24-/m0/s1
InChIKeyDNBFTZGUNWGNND-UUOWRZLLSA-N
XLogP5.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.67
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-[(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-[(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-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 98218529
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
N-(3-chloro-4-methylphenyl)-2-[(1R)-2-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 31056728
2-[(1S)-3-benzyl-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]-N-(4-methylphenyl)acetamide
CID 31056559
2-[(1R)-3-[(3-methylphenyl)methyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]-N-phenylacetamide
CID 29264618
N-(3,4-dimethylphenyl)-2-[(1R)-2-oxo-3-(pyridin-2-ylmethyl)-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 31056906
N-(4-fluorophenyl)-2-[3-[(4-methylphenyl)methyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 25250499
N-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-3-oxoquinoxaline-2-carboxamide
CID 46365084
N-(4-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]acetamide
CID 43832437

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 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) is 2-[(1S,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(1S,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(1S,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)[C@@H](C)c3nc4ccccc4n32)cc1Cl.
What is the InChIKey of 2-[(1S,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is DNBFTZGUNWGNND-UUOWRZLLSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-17-12-13-20(14-21(17)28)29-25(33)15-24-27(34)31(16-19-8-4-3-5-9-19)18(2)26-30-22-10-6-7-11-23(22)32(24)26/h3-14,18,24H,15-16H2,1-2H3,(H,29,33)/t18-,24-/m0/s1.
What are the key properties of 2-[(1S,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[(1S,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 472.98 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 92667236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).