N-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

C28H28N4O2 — CID 50757221

IUPACN-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC(C)c1ccc(N2C(=O)c3nc4ccccc4n3CC2(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C28H28N4O2/c1-19(2)21-13-15-22(16-14-21)32-26(33)25-30-23-11-7-8-12-24(23)31(25)18-28(32,3)27(34)29-17-20-9-5-4-6-10-20/h4-16,19H,17-18H2,1-3H3,(H,29,34)
InChIKeyPLELTOUOXHKRHA-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.90
Rot. Bonds5

About N-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

N-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 50757221) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID50757221
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC NameN-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC(C)c1ccc(N2C(=O)c3nc4ccccc4n3CC2(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C28H28N4O2/c1-19(2)21-13-15-22(16-14-21)32-26(33)25-30-23-11-7-8-12-24(23)31(25)18-28(32,3)27(34)29-17-20-9-5-4-6-10-20/h4-16,19H,17-18H2,1-3H3,(H,29,34)
InChIKeyPLELTOUOXHKRHA-UHFFFAOYSA-N
XLogP4.90
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of N-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 50757221) is N-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for N-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for N-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is CC(C)c1ccc(N2C(=O)c3nc4ccccc4n3CC2(C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is PLELTOUOXHKRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-19(2)21-13-15-22(16-14-21)32-26(33)25-30-23-11-7-8-12-24(23)31(25)18-28(32,3)27(34)29-17-20-9-5-4-6-10-20/h4-16,19H,17-18H2,1-3H3,(H,29,34).
What are the key properties of N-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
N-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 50757221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).