2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

C27H31ClN4O2 — CID 50757146

IUPAC2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC1CCCCC1NC(=O)C1(C)Cn2c(nc3ccccc32)C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C27H31ClN4O2/c1-18-7-3-4-8-21(18)30-26(34)27(2)17-31-23-10-6-5-9-22(23)29-24(31)25(33)32(27)16-15-19-11-13-20(28)14-12-19/h5-6,9-14,18,21H,3-4,7-8,15-17H2,1-2H3,(H,30,34)
InChIKeyMSOOIFQSCFDULV-UHFFFAOYSA-N
MW479.02 g/mol
LogP4.84
Rot. Bonds5

About 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 50757146) has the molecular formula C27H31ClN4O2 and a molecular weight of 479.02 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID50757146
Molecular FormulaC27H31ClN4O2
Molecular Weight479.02 g/mol
Exact Mass478.21
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC1CCCCC1NC(=O)C1(C)Cn2c(nc3ccccc32)C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C27H31ClN4O2/c1-18-7-3-4-8-21(18)30-26(34)27(2)17-31-23-10-6-5-9-22(23)29-24(31)25(33)32(27)16-15-19-11-13-20(28)14-12-19/h5-6,9-14,18,21H,3-4,7-8,15-17H2,1-2H3,(H,30,34)
InChIKeyMSOOIFQSCFDULV-UHFFFAOYSA-N
XLogP4.84
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740568
(3S)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 93308819
(3R)-2-[2-(4-chlorophenyl)ethyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740641
2-[2-(4-chlorophenyl)ethyl]-N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757123
(3S)-2-[2-(4-chlorophenyl)ethyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 93308874
(3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740542
3-methyl-N-(2-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757170
3-methyl-N-(2-methylcyclohexyl)-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553612
(3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 129420471
(3S)-2-benzyl-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 93308782
(3R)-3-methyl-2-(3-methylbutyl)-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 129420382
(3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 93308890

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 50757146) is 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is CC1CCCCC1NC(=O)C1(C)Cn2c(nc3ccccc32)C(=O)N1CCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is MSOOIFQSCFDULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O2/c1-18-7-3-4-8-21(18)30-26(34)27(2)17-31-23-10-6-5-9-22(23)29-24(31)25(33)32(27)16-15-19-11-13-20(28)14-12-19/h5-6,9-14,18,21H,3-4,7-8,15-17H2,1-2H3,(H,30,34).
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 479.02 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 50757146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).