3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1H-imidazo[4,5-b]pyrazin-2-one;hydrochloride

C20H32ClN5O2 — CID 69108252

IUPAC3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1H-imidazo[4,5-b]pyrazin-2-one;hydrochloride
SMILESCCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4ncc(C)nc43)CC2)CC1.Cl
InChIInChI=1S/C20H31N5O2.ClH/c1-4-27-16-5-9-20(3,10-6-16)24-11-7-15(8-12-24)25-18-17(23-19(25)26)21-13-14(2)22-18;/h13,15-16H,4-12H2,1-3H3,(H,21,23,26);1H
InChIKeyLGCABJIZPYFSIK-UHFFFAOYSA-N
MW409.96 g/mol
LogP3.22
Rot. Bonds4

About 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1H-imidazo[4,5-b]pyrazin-2-one;hydrochloride

3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1H-imidazo[4,5-b]pyrazin-2-one;hydrochloride (PubChem CID 69108252) has the molecular formula C20H32ClN5O2 and a molecular weight of 409.96 g/mol. Its IUPAC name is 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1H-imidazo[4,5-b]pyrazin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1H-imidazo[4,5-b]pyrazin-2-one;hydrochloride
PubChem CID69108252
Molecular FormulaC20H32ClN5O2
Molecular Weight409.96 g/mol
Exact Mass409.22
IUPAC Name3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1H-imidazo[4,5-b]pyrazin-2-one;hydrochloride
SMILESCCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4ncc(C)nc43)CC2)CC1.Cl
InChIInChI=1S/C20H31N5O2.ClH/c1-4-27-16-5-9-20(3,10-6-16)24-11-7-15(8-12-24)25-18-17(23-19(25)26)21-13-14(2)22-18;/h13,15-16H,4-12H2,1-3H3,(H,21,23,26);1H
InChIKeyLGCABJIZPYFSIK-UHFFFAOYSA-N
XLogP3.22
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1H-imidazo[4,5-b]pyrazin-2-one;hydrochloride?
The IUPAC name of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1H-imidazo[4,5-b]pyrazin-2-one;hydrochloride (CID 69108252) is 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1H-imidazo[4,5-b]pyrazin-2-one;hydrochloride.
What is the SMILES notation for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1H-imidazo[4,5-b]pyrazin-2-one;hydrochloride?
The canonical SMILES for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1H-imidazo[4,5-b]pyrazin-2-one;hydrochloride is CCOC1CCC(C)(N2CCC(n3c(=O)[nH]c4ncc(C)nc43)CC2)CC1.Cl.
What is the InChIKey of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1H-imidazo[4,5-b]pyrazin-2-one;hydrochloride?
The InChIKey is LGCABJIZPYFSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.ClH/c1-4-27-16-5-9-20(3,10-6-16)24-11-7-15(8-12-24)25-18-17(23-19(25)26)21-13-14(2)22-18;/h13,15-16H,4-12H2,1-3H3,(H,21,23,26);1H.
What are the key properties of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1H-imidazo[4,5-b]pyrazin-2-one;hydrochloride?
3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1H-imidazo[4,5-b]pyrazin-2-one;hydrochloride has a molecular weight of 409.96 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methyl-1H-imidazo[4,5-b]pyrazin-2-one;hydrochloride is sourced from PubChem (CID 69108252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).