(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

C28H33ClN4O2 — CID 92740641

About (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

(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 (PubChem CID 92740641) has the molecular formula C28H33ClN4O2 and a molecular weight of 493.05 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 92740641
• Molecular Formula: C28H33ClN4O2
• Molecular Weight: 493.05 g/mol
• Exact Mass: 492.23
• IUPAC Name: (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
• SMILES: C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@]1(C)Cn2c(nc3ccccc32)C(=O)N1CCc1ccc(Cl)cc1
• InChI: 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)/t18-,19-,22+,28-/m1/s1
• InChIKey: XRAIOLBPUPTUPS-KNDOLIKCSA-N
• XLogP: 5.09
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.05
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@]1(C)Cn2c(nc3ccccc32)C(=O)N1CCc1ccc(Cl)cc1.

What is the InChIKey of (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?

The InChIKey is XRAIOLBPUPTUPS-KNDOLIKCSA-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)/t18-,19-,22+,28-/m1/s1.

What are the key properties of (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?

(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 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 (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 is sourced from PubChem (CID 92740641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).