2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid

C24H24N4O4 — CID 11362484

IUPAC2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccc(N2CCN(C(=O)Oc3ccc(Cc4ccccn4)cc3)CC2)nc1
InChIInChI=1S/C24H24N4O4/c29-23(30)16-19-6-9-22(26-17-19)27-11-13-28(14-12-27)24(31)32-21-7-4-18(5-8-21)15-20-3-1-2-10-25-20/h1-10,17H,11-16H2,(H,29,30)
InChIKeyRUBWNYGUUBCUSK-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.02
Rot. Bonds6

About 2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid

2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid (PubChem CID 11362484) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid
PubChem CID11362484
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccc(N2CCN(C(=O)Oc3ccc(Cc4ccccn4)cc3)CC2)nc1
InChIInChI=1S/C24H24N4O4/c29-23(30)16-19-6-9-22(26-17-19)27-11-13-28(14-12-27)24(31)32-21-7-4-18(5-8-21)15-20-3-1-2-10-25-20/h1-10,17H,11-16H2,(H,29,30)
InChIKeyRUBWNYGUUBCUSK-UHFFFAOYSA-N
XLogP3.02
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid with MolForge

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Related Compounds

[4-[(4-methyl-2-pyridinyl)methyl]phenyl] 4-(5-fluoro-2-pyridinyl)piperazine-1-carboxylate
CID 11429659
2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid
CID 83896648
[4-(pyridin-2-ylmethyl)phenyl] carbamate
CID 174850668
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 90791213
2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid
CID 18958983
[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
CID 57456182
6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 11316958
[4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 11386471
4-[5-(aminomethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 107355690
2-methylpropyl 4-[5-(aminomethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 107355702
[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate
CID 57456083

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid (CID 11362484) is 2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid is O=C(O)Cc1ccc(N2CCN(C(=O)Oc3ccc(Cc4ccccn4)cc3)CC2)nc1.
What is the InChIKey of 2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid?
The InChIKey is RUBWNYGUUBCUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c29-23(30)16-19-6-9-22(26-17-19)27-11-13-28(14-12-27)24(31)32-21-7-4-18(5-8-21)15-20-3-1-2-10-25-20/h1-10,17H,11-16H2,(H,29,30).
What are the key properties of 2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid?
2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid has a molecular weight of 432.48 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 11362484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).