2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

C26H28N4O4 — CID 50757178

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC1(C(=O)NC2CCCCC2)Cn2c(nc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H28N4O4/c1-26(25(32)27-18-7-3-2-4-8-18)15-29-20-10-6-5-9-19(20)28-23(29)24(31)30(26)14-17-11-12-21-22(13-17)34-16-33-21/h5-6,9-13,18H,2-4,7-8,14-16H2,1H3,(H,27,32)
InChIKeyPHBXCXVMDJBOSN-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.63
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 50757178) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID50757178
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC1(C(=O)NC2CCCCC2)Cn2c(nc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H28N4O4/c1-26(25(32)27-18-7-3-2-4-8-18)15-29-20-10-6-5-9-19(20)28-23(29)24(31)30(26)14-17-11-12-21-22(13-17)34-16-33-21/h5-6,9-13,18H,2-4,7-8,14-16H2,1H3,(H,27,32)
InChIKeyPHBXCXVMDJBOSN-UHFFFAOYSA-N
XLogP3.63
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739693
2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756856
N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553644
2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757064
(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-(pyridin-3-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740733
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 50757178) is 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is CC1(C(=O)NC2CCCCC2)Cn2c(nc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is PHBXCXVMDJBOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-26(25(32)27-18-7-3-2-4-8-18)15-29-20-10-6-5-9-19(20)28-23(29)24(31)30(26)14-17-11-12-21-22(13-17)34-16-33-21/h5-6,9-13,18H,2-4,7-8,14-16H2,1H3,(H,27,32).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 50757178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).