methyl 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoate

C20H22N4O3 — CID 57394325

IUPACmethyl 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1
InChIInChI=1S/C20H22N4O3/c1-27-19(25)15-9-7-14(8-10-15)16-11-21-17-18(22-16)24(20(26)23-17)12-13-5-3-2-4-6-13/h7-11,13H,2-6,12H2,1H3,(H,21,23,26)
InChIKeyFQJZWXRBDFNVOX-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.15
Rot. Bonds4

About methyl 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoate

methyl 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoate (PubChem CID 57394325) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoate
PubChem CID57394325
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Namemethyl 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1
InChIInChI=1S/C20H22N4O3/c1-27-19(25)15-9-7-14(8-10-15)16-11-21-17-18(22-16)24(20(26)23-17)12-13-5-3-2-4-6-13/h7-11,13H,2-6,12H2,1H3,(H,21,23,26)
InChIKeyFQJZWXRBDFNVOX-UHFFFAOYSA-N
XLogP3.15
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoate?
The IUPAC name of methyl 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoate (CID 57394325) is methyl 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoate is COC(=O)c1ccc(-c2cnc3[nH]c(=O)n(CC4CCCCC4)c3n2)cc1.
What is the InChIKey of methyl 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoate?
The InChIKey is FQJZWXRBDFNVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-27-19(25)15-9-7-14(8-10-15)16-11-21-17-18(22-16)24(20(26)23-17)12-13-5-3-2-4-6-13/h7-11,13H,2-6,12H2,1H3,(H,21,23,26).
What are the key properties of methyl 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoate?
methyl 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(cyclohexylmethyl)-2-oxo-1H-imidazo[4,5-b]pyrazin-5-yl]benzoate is sourced from PubChem (CID 57394325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).