2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid

C23H29ClN4O4 — CID 53009352

IUPAC2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid
SMILESCCCCC(=O)Nc1cnc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c(C(=O)O)c1
InChIInChI=1S/C23H29ClN4O4/c1-2-3-4-21(29)26-18-15-20(23(30)31)22(25-16-18)28-11-9-27(10-12-28)13-14-32-19-7-5-17(24)6-8-19/h5-8,15-16H,2-4,9-14H2,1H3,(H,26,29)(H,30,31)
InChIKeyXGQYYYLFMCZXTL-UHFFFAOYSA-N
MW460.96 g/mol
LogP3.76
Rot. Bonds10

About 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid

2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid (PubChem CID 53009352) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid
PubChem CID53009352
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC Name2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid
SMILESCCCCC(=O)Nc1cnc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c(C(=O)O)c1
InChIInChI=1S/C23H29ClN4O4/c1-2-3-4-21(29)26-18-15-20(23(30)31)22(25-16-18)28-11-9-27(10-12-28)13-14-32-19-7-5-17(24)6-8-19/h5-8,15-16H,2-4,9-14H2,1H3,(H,26,29)(H,30,31)
InChIKeyXGQYYYLFMCZXTL-UHFFFAOYSA-N
XLogP3.76
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid (CID 53009352) is 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid is CCCCC(=O)Nc1cnc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c(C(=O)O)c1.
What is the InChIKey of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid?
The InChIKey is XGQYYYLFMCZXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c1-2-3-4-21(29)26-18-15-20(23(30)31)22(25-16-18)28-11-9-27(10-12-28)13-14-32-19-7-5-17(24)6-8-19/h5-8,15-16H,2-4,9-14H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid?
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid has a molecular weight of 460.96 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 53009352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).