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

C25H34N4O3 — CID 129420248

IUPAC(3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-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)N1C[C@H]1CCCO1
InChIInChI=1S/C25H34N4O3/c1-16-8-6-11-19(17(16)2)27-24(31)25(3)15-28-21-12-5-4-10-20(21)26-22(28)23(30)29(25)14-18-9-7-13-32-18/h4-5,10,12,16-19H,6-9,11,13-15H2,1-3H3,(H,27,31)/t16-,17+,18-,19+,25+/m1/s1
InChIKeyDEGZLEBDWCPLEI-NPJHTLEZSA-N
MW438.57 g/mol
LogP3.37
Rot. Bonds4

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

(3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 129420248) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID129420248
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name(3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-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)N1C[C@H]1CCCO1
InChIInChI=1S/C25H34N4O3/c1-16-8-6-11-19(17(16)2)27-24(31)25(3)15-28-21-12-5-4-10-20(21)26-22(28)23(30)29(25)14-18-9-7-13-32-18/h4-5,10,12,16-19H,6-9,11,13-15H2,1-3H3,(H,27,31)/t16-,17+,18-,19+,25+/m1/s1
InChIKeyDEGZLEBDWCPLEI-NPJHTLEZSA-N
XLogP3.37
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92886515
N-cycloheptyl-3-methyl-1-oxo-2-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757197
N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757159
(3R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740728
N-(2,3-dimethylcyclohexyl)-2-(furan-2-ylmethyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274134
(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
(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
(3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 93308960
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 129420248) is (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-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)N1C[C@H]1CCCO1.
What is the InChIKey of (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is DEGZLEBDWCPLEI-NPJHTLEZSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-16-8-6-11-19(17(16)2)27-24(31)25(3)15-28-21-12-5-4-10-20(21)26-22(28)23(30)29(25)14-18-9-7-13-32-18/h4-5,10,12,16-19H,6-9,11,13-15H2,1-3H3,(H,27,31)/t16-,17+,18-,19+,25+/m1/s1.
What are the key properties of (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
(3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 129420248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).