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

C27H32N4O2 — CID 93308819

IUPAC(3S)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@]1(C)Cn2c(nc3ccccc32)C(=O)N1CCc1ccccc1
InChIInChI=1S/C27H32N4O2/c1-19-10-6-7-13-21(19)29-26(33)27(2)18-30-23-15-9-8-14-22(23)28-24(30)25(32)31(27)17-16-20-11-4-3-5-12-20/h3-5,8-9,11-12,14-15,19,21H,6-7,10,13,16-18H2,1-2H3,(H,29,33)/t19-,21-,27+/m1/s1
InChIKeyLLAHSNKKWHENPS-ZOIIRCJOSA-N
MW444.58 g/mol
LogP4.19
Rot. Bonds5

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

(3S)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 93308819) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (3S)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID93308819
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name(3S)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@]1(C)Cn2c(nc3ccccc32)C(=O)N1CCc1ccccc1
InChIInChI=1S/C27H32N4O2/c1-19-10-6-7-13-21(19)29-26(33)27(2)18-30-23-15-9-8-14-22(23)28-24(30)25(32)31(27)17-16-20-11-4-3-5-12-20/h3-5,8-9,11-12,14-15,19,21H,6-7,10,13,16-18H2,1-2H3,(H,29,33)/t19-,21-,27+/m1/s1
InChIKeyLLAHSNKKWHENPS-ZOIIRCJOSA-N
XLogP4.19
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.19
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
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]-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
3-methyl-N-(2-methylcyclohexyl)-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553612
(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
(3R)-3-methyl-2-(3-methylbutyl)-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 129420382
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (3S)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 93308819) is (3S)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (3S)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (3S)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is C[C@@H]1CCCC[C@H]1NC(=O)[C@]1(C)Cn2c(nc3ccccc32)C(=O)N1CCc1ccccc1.
What is the InChIKey of (3S)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is LLAHSNKKWHENPS-ZOIIRCJOSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-19-10-6-7-13-21(19)29-26(33)27(2)18-30-23-15-9-8-14-22(23)28-24(30)25(32)31(27)17-16-20-11-4-3-5-12-20/h3-5,8-9,11-12,14-15,19,21H,6-7,10,13,16-18H2,1-2H3,(H,29,33)/t19-,21-,27+/m1/s1.
What are the key properties of (3S)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
(3S)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 93308819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).