2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-4-ethylpyrido[3,4-b]pyrazin-3-one

C22H24ClN5O3 — CID 53194635

IUPAC2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-4-ethylpyrido[3,4-b]pyrazin-3-one
SMILESCCn1c(=O)c(N2CCN(C(=O)COc3ccc(Cl)cc3C)CC2)nc2ccncc21
InChIInChI=1S/C22H24ClN5O3/c1-3-28-18-13-24-7-6-17(18)25-21(22(28)30)27-10-8-26(9-11-27)20(29)14-31-19-5-4-16(23)12-15(19)2/h4-7,12-13H,3,8-11,14H2,1-2H3
InChIKeyJXADRZXNEUSNOD-UHFFFAOYSA-N
MW441.92 g/mol
LogP2.50
Rot. Bonds5

About 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-4-ethylpyrido[3,4-b]pyrazin-3-one

2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-4-ethylpyrido[3,4-b]pyrazin-3-one (PubChem CID 53194635) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-4-ethylpyrido[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-4-ethylpyrido[3,4-b]pyrazin-3-one
PubChem CID53194635
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-4-ethylpyrido[3,4-b]pyrazin-3-one
SMILESCCn1c(=O)c(N2CCN(C(=O)COc3ccc(Cl)cc3C)CC2)nc2ccncc21
InChIInChI=1S/C22H24ClN5O3/c1-3-28-18-13-24-7-6-17(18)25-21(22(28)30)27-10-8-26(9-11-27)20(29)14-31-19-5-4-16(23)12-15(19)2/h4-7,12-13H,3,8-11,14H2,1-2H3
InChIKeyJXADRZXNEUSNOD-UHFFFAOYSA-N
XLogP2.50
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-4-ethylpyrido[3,4-b]pyrazin-3-one?
The IUPAC name of 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-4-ethylpyrido[3,4-b]pyrazin-3-one (CID 53194635) is 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-4-ethylpyrido[3,4-b]pyrazin-3-one.
What is the SMILES notation for 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-4-ethylpyrido[3,4-b]pyrazin-3-one?
The canonical SMILES for 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-4-ethylpyrido[3,4-b]pyrazin-3-one is CCn1c(=O)c(N2CCN(C(=O)COc3ccc(Cl)cc3C)CC2)nc2ccncc21.
What is the InChIKey of 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-4-ethylpyrido[3,4-b]pyrazin-3-one?
The InChIKey is JXADRZXNEUSNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-3-28-18-13-24-7-6-17(18)25-21(22(28)30)27-10-8-26(9-11-27)20(29)14-31-19-5-4-16(23)12-15(19)2/h4-7,12-13H,3,8-11,14H2,1-2H3.
What are the key properties of 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-4-ethylpyrido[3,4-b]pyrazin-3-one?
2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-4-ethylpyrido[3,4-b]pyrazin-3-one has a molecular weight of 441.92 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-4-ethylpyrido[3,4-b]pyrazin-3-one is sourced from PubChem (CID 53194635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).