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

C28H34N4O2 — CID 92740488

IUPAC(3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC1CCC(NC(=O)[C@@]2(C)Cn3c(nc4ccccc43)C(=O)N2CCCc2ccccc2)CC1
InChIInChI=1S/C28H34N4O2/c1-20-14-16-22(17-15-20)29-27(34)28(2)19-31-24-13-7-6-12-23(24)30-25(31)26(33)32(28)18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-13,20,22H,8,11,14-19H2,1-2H3,(H,29,34)/t20?,22?,28-/m1/s1
InChIKeyZNEMCCPLVGVQMR-BLHVWRTFSA-N
MW458.61 g/mol
LogP4.58
Rot. Bonds6

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

(3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 92740488) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID92740488
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name(3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC1CCC(NC(=O)[C@@]2(C)Cn3c(nc4ccccc43)C(=O)N2CCCc2ccccc2)CC1
InChIInChI=1S/C28H34N4O2/c1-20-14-16-22(17-15-20)29-27(34)28(2)19-31-24-13-7-6-12-23(24)30-25(31)26(33)32(28)18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-13,20,22H,8,11,14-19H2,1-2H3,(H,29,34)/t20?,22?,28-/m1/s1
InChIKeyZNEMCCPLVGVQMR-BLHVWRTFSA-N
XLogP4.58
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-3-methyl-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757161
3-methyl-N-(2-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757170
(3S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 93072914
2-[2-(dimethylamino)ethyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 53298933
3-methyl-2-(3-methylbutyl)-N-(4-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553608
(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)-N-cyclopentyl-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740755
(3S)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[(2S)-2-phenylpropyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740499
3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(2-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757216
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 92740488) is (3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is CC1CCC(NC(=O)[C@@]2(C)Cn3c(nc4ccccc43)C(=O)N2CCCc2ccccc2)CC1.
What is the InChIKey of (3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is ZNEMCCPLVGVQMR-BLHVWRTFSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-20-14-16-22(17-15-20)29-27(34)28(2)19-31-24-13-7-6-12-23(24)30-25(31)26(33)32(28)18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-13,20,22H,8,11,14-19H2,1-2H3,(H,29,34)/t20?,22?,28-/m1/s1.
What are the key properties of (3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
(3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 92740488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).