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

C28H34N4O3 — CID 50757193

IUPACN-(2,3-dimethylcyclohexyl)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3nc4ccccc4n3CC2(C)C(=O)NC2CCCC(C)C2C)c1
InChIInChI=1S/C28H34N4O3/c1-18-9-7-13-22(19(18)2)30-27(34)28(3)17-31-24-14-6-5-12-23(24)29-25(31)26(33)32(28)16-20-10-8-11-21(15-20)35-4/h5-6,8,10-12,14-15,18-19,22H,7,9,13,16-17H2,1-4H3,(H,30,34)
InChIKeySJNIROKPZFRFPQ-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.40
Rot. Bonds5

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

N-(2,3-dimethylcyclohexyl)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 50757193) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID50757193
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC NameN-(2,3-dimethylcyclohexyl)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3nc4ccccc4n3CC2(C)C(=O)NC2CCCC(C)C2C)c1
InChIInChI=1S/C28H34N4O3/c1-18-9-7-13-22(19(18)2)30-27(34)28(3)17-31-24-14-6-5-12-23(24)29-25(31)26(33)32(28)16-20-10-8-11-21(15-20)35-4/h5-6,8,10-12,14-15,18-19,22H,7,9,13,16-17H2,1-4H3,(H,30,34)
InChIKeySJNIROKPZFRFPQ-UHFFFAOYSA-N
XLogP4.40
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553644
(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
(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-[(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)-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757159
(3S)-2-benzyl-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 93308782
N-(2,3-dimethylcyclohexyl)-2-(furan-2-ylmethyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274134
(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
N-(2,3-dimethylcyclohexyl)-2-[(2-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757242

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 50757193) is N-(2,3-dimethylcyclohexyl)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is COc1cccc(CN2C(=O)c3nc4ccccc4n3CC2(C)C(=O)NC2CCCC(C)C2C)c1.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is SJNIROKPZFRFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-18-9-7-13-22(19(18)2)30-27(34)28(3)17-31-24-14-6-5-12-23(24)29-25(31)26(33)32(28)16-20-10-8-11-21(15-20)35-4/h5-6,8,10-12,14-15,18-19,22H,7,9,13,16-17H2,1-4H3,(H,30,34).
What are the key properties of N-(2,3-dimethylcyclohexyl)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
N-(2,3-dimethylcyclohexyl)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 50757193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).