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

C25H27BrN4O2 — CID 50757064

IUPAC2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC1(C(=O)NC2CCCCC2)Cn2c(nc3ccccc32)C(=O)N1Cc1ccccc1Br
InChIInChI=1S/C25H27BrN4O2/c1-25(24(32)27-18-10-3-2-4-11-18)16-29-21-14-8-7-13-20(21)28-22(29)23(31)30(25)15-17-9-5-6-12-19(17)26/h5-9,12-14,18H,2-4,10-11,15-16H2,1H3,(H,27,32)
InChIKeyKHNLTJHUKMKDRH-UHFFFAOYSA-N
MW495.42 g/mol
LogP4.66
Rot. Bonds4

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

2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 50757064) has the molecular formula C25H27BrN4O2 and a molecular weight of 495.42 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID50757064
Molecular FormulaC25H27BrN4O2
Molecular Weight495.42 g/mol
Exact Mass494.13
IUPAC Name2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC1(C(=O)NC2CCCCC2)Cn2c(nc3ccccc32)C(=O)N1Cc1ccccc1Br
InChIInChI=1S/C25H27BrN4O2/c1-25(24(32)27-18-10-3-2-4-11-18)16-29-21-14-8-7-13-20(21)28-22(29)23(31)30(25)15-17-9-5-6-12-19(17)26/h5-9,12-14,18H,2-4,10-11,15-16H2,1H3,(H,27,32)
InChIKeyKHNLTJHUKMKDRH-UHFFFAOYSA-N
XLogP4.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740773
(3S)-2-[(2-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740737
(3S)-N-cyclopentyl-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740755
2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757178
N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553647
N-cyclooctyl-2-(furan-2-ylmethyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553634
N-cycloheptyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274155
N-cyclopentyl-2-[2-(dimethylamino)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274140
(3S)-N-cyclopentyl-3-methyl-1-oxo-2-(pyridin-3-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740733
N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553644

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of 2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 50757064) is 2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is CC1(C(=O)NC2CCCCC2)Cn2c(nc3ccccc32)C(=O)N1Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is KHNLTJHUKMKDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O2/c1-25(24(32)27-18-10-3-2-4-11-18)16-29-21-14-8-7-13-20(21)28-22(29)23(31)30(25)15-17-9-5-6-12-19(17)26/h5-9,12-14,18H,2-4,10-11,15-16H2,1H3,(H,27,32).
What are the key properties of 2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 495.42 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 50757064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).