2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate

C24H31N3O4 — CID 123522341

IUPAC2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate
SMILESCCC(=O)COC(=O)CCCN1CCN(c2cccc(-c3ccc(OC)cc3)n2)CC1
InChIInChI=1S/C24H31N3O4/c1-3-20(28)18-31-24(29)8-5-13-26-14-16-27(17-15-26)23-7-4-6-22(25-23)19-9-11-21(30-2)12-10-19/h4,6-7,9-12H,3,5,8,13-18H2,1-2H3
InChIKeyHDPIYTPHXLWZKQ-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.18
Rot. Bonds10

About 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate

2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate (PubChem CID 123522341) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Name2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate
PubChem CID123522341
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate
SMILESCCC(=O)COC(=O)CCCN1CCN(c2cccc(-c3ccc(OC)cc3)n2)CC1
InChIInChI=1S/C24H31N3O4/c1-3-20(28)18-31-24(29)8-5-13-26-14-16-27(17-15-26)23-7-4-6-22(25-23)19-9-11-21(30-2)12-10-19/h4,6-7,9-12H,3,5,8,13-18H2,1-2H3
InChIKeyHDPIYTPHXLWZKQ-UHFFFAOYSA-N
XLogP3.18
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate?
The IUPAC name of 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate (CID 123522341) is 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate.
What is the SMILES notation for 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate?
The canonical SMILES for 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate is CCC(=O)COC(=O)CCCN1CCN(c2cccc(-c3ccc(OC)cc3)n2)CC1.
What is the InChIKey of 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate?
The InChIKey is HDPIYTPHXLWZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-3-20(28)18-31-24(29)8-5-13-26-14-16-27(17-15-26)23-7-4-6-22(25-23)19-9-11-21(30-2)12-10-19/h4,6-7,9-12H,3,5,8,13-18H2,1-2H3.
What are the key properties of 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate?
2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate has a molecular weight of 425.53 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 123522341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).