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

About 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

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 (PubChem CID 92667084) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 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-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name	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
PubChem CID	92667084
Molecular Formula	C28H32N4O2
Molecular Weight	456.59 g/mol
Exact Mass	456.25
IUPAC Name	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
SMILES	C[C@@H]1c2nc3ccccc3n2[C@@H](CC(=O)NCCC2=CCCCC2)C(=O)N1Cc1ccccc1
InChI	InChI=1S/C28H32N4O2/c1-20-27-30-23-14-8-9-15-24(23)32(27)25(28(34)31(20)19-22-12-6-3-7-13-22)18-26(33)29-17-16-21-10-4-2-5-11-21/h3,6-10,12-15,20,25H,2,4-5,11,16-19H2,1H3,(H,29,33)/t20-,25+/m1/s1
InChIKey	WHHXIJLFTSLNCD-NLFFAJNJSA-N
XLogP	5.08
TPSA	67.23 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

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-[2-(cyclohexen-1-yl)ethyl]acetamide?

The IUPAC name of 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) is 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.

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-[2-(cyclohexen-1-yl)ethyl]acetamide?

The canonical SMILES for 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 is C[C@@H]1c2nc3ccccc3n2[C@@H](CC(=O)NCCC2=CCCCC2)C(=O)N1Cc1ccccc1.

What is the InChIKey of 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?

The InChIKey is WHHXIJLFTSLNCD-NLFFAJNJSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-20-27-30-23-14-8-9-15-24(23)32(27)25(28(34)31(20)19-22-12-6-3-7-13-22)18-26(33)29-17-16-21-10-4-2-5-11-21/h3,6-10,12-15,20,25H,2,4-5,11,16-19H2,1H3,(H,29,33)/t20-,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-[2-(cyclohexen-1-yl)ethyl]acetamide?

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 has a molecular weight of 456.59 g/mol, XLogP of 5.08, 7 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-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 92667084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).