2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid

C21H26N4O6 — CID 175268871

IUPAC2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid
SMILESCOc1ccc(OCCN2CCN(c3cnc(C(=O)NCC(=O)O)c(O)c3)CC2)cc1
InChIInChI=1S/C21H26N4O6/c1-30-16-2-4-17(5-3-16)31-11-10-24-6-8-25(9-7-24)15-12-18(26)20(22-13-15)21(29)23-14-19(27)28/h2-5,12-13,26H,6-11,14H2,1H3,(H,23,29)(H,27,28)
InChIKeyCJSDGCQYOCZNQJ-UHFFFAOYSA-N
MW430.46 g/mol
LogP0.81
Rot. Bonds9

About 2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid

2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 175268871) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid
PubChem CID175268871
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid
SMILESCOc1ccc(OCCN2CCN(c3cnc(C(=O)NCC(=O)O)c(O)c3)CC2)cc1
InChIInChI=1S/C21H26N4O6/c1-30-16-2-4-17(5-3-16)31-11-10-24-6-8-25(9-7-24)15-12-18(26)20(22-13-15)21(29)23-14-19(27)28/h2-5,12-13,26H,6-11,14H2,1H3,(H,23,29)(H,27,28)
InChIKeyCJSDGCQYOCZNQJ-UHFFFAOYSA-N
XLogP0.81
TPSA124.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid (CID 175268871) is 2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid is COc1ccc(OCCN2CCN(c3cnc(C(=O)NCC(=O)O)c(O)c3)CC2)cc1.
What is the InChIKey of 2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid?
The InChIKey is CJSDGCQYOCZNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-30-16-2-4-17(5-3-16)31-11-10-24-6-8-25(9-7-24)15-12-18(26)20(22-13-15)21(29)23-14-19(27)28/h2-5,12-13,26H,6-11,14H2,1H3,(H,23,29)(H,27,28).
What are the key properties of 2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid?
2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 430.46 g/mol, XLogP of 0.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 175268871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).