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

C28H34N4O3 — CID 22553644

IUPACN-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3nc4ccccc4n3CC2(C)C(=O)NC2CCCCCCC2)c1
InChIInChI=1S/C28H34N4O3/c1-28(27(34)29-21-12-6-4-3-5-7-13-21)19-31-24-16-9-8-15-23(24)30-25(31)26(33)32(28)18-20-11-10-14-22(17-20)35-2/h8-11,14-17,21H,3-7,12-13,18-19H2,1-2H3,(H,29,34)
InChIKeyYQWXWSNCHVFORK-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.69
Rot. Bonds5

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

N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 22553644) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID22553644
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC NameN-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3nc4ccccc4n3CC2(C)C(=O)NC2CCCCCCC2)c1
InChIInChI=1S/C28H34N4O3/c1-28(27(34)29-21-12-6-4-3-5-7-13-21)19-31-24-16-9-8-15-23(24)30-25(31)26(33)32(28)18-20-11-10-14-22(17-20)35-2/h8-11,14-17,21H,3-7,12-13,18-19H2,1-2H3,(H,29,34)
InChIKeyYQWXWSNCHVFORK-UHFFFAOYSA-N
XLogP4.69
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 ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dimethylcyclohexyl)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757193
(3S)-N-cyclopentyl-3-methyl-1-oxo-2-(pyridin-3-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740733
(3S)-N-cycloheptyl-3-methyl-1-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740843
N-cyclopentyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756892
2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757178
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-cycloheptyl-7-methoxy-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92720679
(3S)-N-cyclopentyl-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740755
2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757064
(3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740425
N-cyclooctyl-2-(furan-2-ylmethyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553634

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 22553644) is N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is COc1cccc(CN2C(=O)c3nc4ccccc4n3CC2(C)C(=O)NC2CCCCCCC2)c1.
What is the InChIKey of N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is YQWXWSNCHVFORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-28(27(34)29-21-12-6-4-3-5-7-13-21)19-31-24-16-9-8-15-23(24)30-25(31)26(33)32(28)18-20-11-10-14-22(17-20)35-2/h8-11,14-17,21H,3-7,12-13,18-19H2,1-2H3,(H,29,34).
What are the key properties of N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
N-cyclooctyl-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 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 22553644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).