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

C28H33ClN4O2 — CID 50757123

IUPAC2-[2-(4-chlorophenyl)ethyl]-N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC1CCCC(NC(=O)C2(C)Cn3c(nc4ccccc43)C(=O)N2CCc2ccc(Cl)cc2)C1C
InChIInChI=1S/C28H33ClN4O2/c1-18-7-6-9-22(19(18)2)31-27(35)28(3)17-32-24-10-5-4-8-23(24)30-25(32)26(34)33(28)16-15-20-11-13-21(29)14-12-20/h4-5,8,10-14,18-19,22H,6-7,9,15-17H2,1-3H3,(H,31,35)
InChIKeyXRAIOLBPUPTUPS-UHFFFAOYSA-N
MW493.05 g/mol
LogP5.09
Rot. Bonds5

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

2-[2-(4-chlorophenyl)ethyl]-N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 50757123) has the molecular formula C28H33ClN4O2 and a molecular weight of 493.05 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID50757123
Molecular FormulaC28H33ClN4O2
Molecular Weight493.05 g/mol
Exact Mass492.23
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC1CCCC(NC(=O)C2(C)Cn3c(nc4ccccc43)C(=O)N2CCc2ccc(Cl)cc2)C1C
InChIInChI=1S/C28H33ClN4O2/c1-18-7-6-9-22(19(18)2)31-27(35)28(3)17-32-24-10-5-4-8-23(24)30-25(32)26(34)33(28)16-15-20-11-13-21(29)14-12-20/h4-5,8,10-14,18-19,22H,6-7,9,15-17H2,1-3H3,(H,31,35)
InChIKeyXRAIOLBPUPTUPS-UHFFFAOYSA-N
XLogP5.09
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 129420471
2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757146
(3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 129420311
(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
N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757159
(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)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 129420263
(3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740542
N-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757219

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 50757123) is 2-[2-(4-chlorophenyl)ethyl]-N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is CC1CCCC(NC(=O)C2(C)Cn3c(nc4ccccc43)C(=O)N2CCc2ccc(Cl)cc2)C1C.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is XRAIOLBPUPTUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O2/c1-18-7-6-9-22(19(18)2)31-27(35)28(3)17-32-24-10-5-4-8-23(24)30-25(32)26(34)33(28)16-15-20-11-13-21(29)14-12-20/h4-5,8,10-14,18-19,22H,6-7,9,15-17H2,1-3H3,(H,31,35).
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
2-[2-(4-chlorophenyl)ethyl]-N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 493.05 g/mol, XLogP of 5.09, 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]-N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 50757123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).