(3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

C28H34N4O2 — CID 129420471

IUPAC(3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@]1(C)Cn2c(nc3ccccc32)C(=O)N1CCc1ccccc1
InChIInChI=1S/C28H34N4O2/c1-19-10-9-14-22(20(19)2)30-27(34)28(3)18-31-24-15-8-7-13-23(24)29-25(31)26(33)32(28)17-16-21-11-5-4-6-12-21/h4-8,11-13,15,19-20,22H,9-10,14,16-18H2,1-3H3,(H,30,34)/t19-,20+,22+,28-/m1/s1
InChIKeyYQYCBMMADKVZLH-KBENKGRVSA-N
MW458.61 g/mol
LogP4.43
Rot. Bonds5

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

(3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 129420471) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID129420471
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name(3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@]1(C)Cn2c(nc3ccccc32)C(=O)N1CCc1ccccc1
InChIInChI=1S/C28H34N4O2/c1-19-10-9-14-22(20(19)2)30-27(34)28(3)18-31-24-15-8-7-13-23(24)29-25(31)26(33)32(28)17-16-21-11-5-4-6-12-21/h4-8,11-13,15,19-20,22H,9-10,14,16-18H2,1-3H3,(H,30,34)/t19-,20+,22+,28-/m1/s1
InChIKeyYQYCBMMADKVZLH-KBENKGRVSA-N
XLogP4.43
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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)-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-[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)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 93308819
(3R)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740568
N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757159
3-methyl-N-(2-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757170
2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757146
(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
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 (3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (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) is (3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-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)N1CCc1ccccc1.
What is the InChIKey of (3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is YQYCBMMADKVZLH-KBENKGRVSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-19-10-9-14-22(20(19)2)30-27(34)28(3)18-31-24-15-8-7-13-23(24)29-25(31)26(33)32(28)17-16-21-11-5-4-6-12-21/h4-8,11-13,15,19-20,22H,9-10,14,16-18H2,1-3H3,(H,30,34)/t19-,20+,22+,28-/m1/s1.
What are the key properties of (3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
(3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 129420471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).