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

C28H34N4O2 — CID 92740499

IUPAC(3S)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[(2S)-2-phenylpropyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC1CCC(NC(=O)[C@]2(C)Cn3c(nc4ccccc43)C(=O)N2C[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C28H34N4O2/c1-19-13-15-22(16-14-19)29-27(34)28(3)18-31-24-12-8-7-11-23(24)30-25(31)26(33)32(28)17-20(2)21-9-5-4-6-10-21/h4-12,19-20,22H,13-18H2,1-3H3,(H,29,34)/t19?,20-,22?,28+/m1/s1
InChIKeyCQXBJWXKUMUHSA-LVUHMFDWSA-N
MW458.61 g/mol
LogP4.75
Rot. Bonds5

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

(3S)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[(2S)-2-phenylpropyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 92740499) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (3S)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[(2S)-2-phenylpropyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[(2S)-2-phenylpropyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID92740499
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name(3S)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[(2S)-2-phenylpropyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC1CCC(NC(=O)[C@]2(C)Cn3c(nc4ccccc43)C(=O)N2C[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C28H34N4O2/c1-19-13-15-22(16-14-19)29-27(34)28(3)18-31-24-12-8-7-11-23(24)30-25(31)26(33)32(28)17-20(2)21-9-5-4-6-10-21/h4-12,19-20,22H,13-18H2,1-3H3,(H,29,34)/t19?,20-,22?,28+/m1/s1
InChIKeyCQXBJWXKUMUHSA-LVUHMFDWSA-N
XLogP4.75
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 ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(2-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757216
3-methyl-2-(3-methylbutyl)-N-(4-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553608
(3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740488
2-[2-(dimethylamino)ethyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 53298933
(3S)-N-cyclopentyl-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740755
(3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92886515
(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
(3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(2R)-2-phenylpropyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739468
N-cyclopentyl-2-[2-(dimethylamino)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274140
N-cyclopentyl-3-methyl-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757161
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[(2S)-2-phenylpropyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (3S)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[(2S)-2-phenylpropyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 92740499) is (3S)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[(2S)-2-phenylpropyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (3S)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[(2S)-2-phenylpropyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (3S)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[(2S)-2-phenylpropyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is CC1CCC(NC(=O)[C@]2(C)Cn3c(nc4ccccc43)C(=O)N2C[C@@H](C)c2ccccc2)CC1.
What is the InChIKey of (3S)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[(2S)-2-phenylpropyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is CQXBJWXKUMUHSA-LVUHMFDWSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-19-13-15-22(16-14-19)29-27(34)28(3)18-31-24-12-8-7-11-23(24)30-25(31)26(33)32(28)17-20(2)21-9-5-4-6-10-21/h4-12,19-20,22H,13-18H2,1-3H3,(H,29,34)/t19?,20-,22?,28+/m1/s1.
What are the key properties of (3S)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[(2S)-2-phenylpropyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
(3S)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[(2S)-2-phenylpropyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 4.75, 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-(4-methylcyclohexyl)-1-oxo-2-[(2S)-2-phenylpropyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 92740499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).