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

C28H34N4O2 — CID 92740728

IUPAC(3R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCc1ccccc1CN1C(=O)c2nc3ccccc3n2C[C@]1(C)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C28H34N4O2/c1-18-11-9-14-22(20(18)3)30-27(34)28(4)17-31-24-15-8-7-13-23(24)29-25(31)26(33)32(28)16-21-12-6-5-10-19(21)2/h5-8,10,12-13,15,18,20,22H,9,11,14,16-17H2,1-4H3,(H,30,34)/t18-,20+,22+,28+/m0/s1
InChIKeyGGABXKKCNUXEHU-BSEDZZRKSA-N
MW458.61 g/mol
LogP4.70
Rot. Bonds4

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

(3R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 92740728) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (3R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID92740728
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name(3R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCc1ccccc1CN1C(=O)c2nc3ccccc3n2C[C@]1(C)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C28H34N4O2/c1-18-11-9-14-22(20(18)3)30-27(34)28(4)17-31-24-15-8-7-13-23(24)29-25(31)26(33)32(28)16-21-12-6-5-10-19(21)2/h5-8,10,12-13,15,18,20,22H,9,11,14,16-17H2,1-4H3,(H,30,34)/t18-,20+,22+,28+/m0/s1
InChIKeyGGABXKKCNUXEHU-BSEDZZRKSA-N
XLogP4.70
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
(3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 98749253
N-(2,3-dimethylcyclohexyl)-2-[(2-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757242
(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)-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757159
N-(2,3-dimethylcyclohexyl)-2-(furan-2-ylmethyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274134
N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274165
(3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740841
(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)-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
N-(2,3-dimethylcyclohexyl)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757193
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (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) is (3R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is Cc1ccccc1CN1C(=O)c2nc3ccccc3n2C[C@]1(C)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C.
What is the InChIKey of (3R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is GGABXKKCNUXEHU-BSEDZZRKSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-18-11-9-14-22(20(18)3)30-27(34)28(4)17-31-24-15-8-7-13-23(24)29-25(31)26(33)32(28)16-21-12-6-5-10-19(21)2/h5-8,10,12-13,15,18,20,22H,9,11,14,16-17H2,1-4H3,(H,30,34)/t18-,20+,22+,28+/m0/s1.
What are the key properties of (3R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
(3R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 92740728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).