2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid

C24H29N5O4 — CID 124965499

IUPAC2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESCCOc1cc(CN2CCC[C@H](Cc3cncc(-c4ncc[nH]4)n3)C2)ccc1OCC(=O)O
InChIInChI=1S/C24H29N5O4/c1-2-32-22-11-18(5-6-21(22)33-16-23(30)31)15-29-9-3-4-17(14-29)10-19-12-25-13-20(28-19)24-26-7-8-27-24/h5-8,11-13,17H,2-4,9-10,14-16H2,1H3,(H,26,27)(H,30,31)/t17-/m1/s1
InChIKeyIFGSMZNVZNCGSH-QGZVFWFLSA-N
MW451.53 g/mol
LogP3.18
Rot. Bonds10

About 2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid

2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 124965499) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID124965499
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
SMILESCCOc1cc(CN2CCC[C@H](Cc3cncc(-c4ncc[nH]4)n3)C2)ccc1OCC(=O)O
InChIInChI=1S/C24H29N5O4/c1-2-32-22-11-18(5-6-21(22)33-16-23(30)31)15-29-9-3-4-17(14-29)10-19-12-25-13-20(28-19)24-26-7-8-27-24/h5-8,11-13,17H,2-4,9-10,14-16H2,1H3,(H,26,27)(H,30,31)/t17-/m1/s1
InChIKeyIFGSMZNVZNCGSH-QGZVFWFLSA-N
XLogP3.18
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-ethoxy-4-[[3-[[3-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 110152190
2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
CID 125010991
4-[[3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 110099860
4-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
CID 124991175
2-[2-[[(3S)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 124991035
5-[[3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]methyl]-4-methyl-1,3-thiazole
CID 110099694
2-[2-methoxy-4-[[(3R)-3-methoxypiperidin-1-yl]methyl]phenoxy]acetic acid
CID 125443053
2-[2-[[3-(pyridin-2-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 132770437
1-[(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 125002279
2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid
CID 62689773
2-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-5-(1H-imidazol-2-yl)pyrazine
CID 110109890
[(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 124986992

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid (CID 124965499) is 2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid is CCOc1cc(CN2CCC[C@H](Cc3cncc(-c4ncc[nH]4)n3)C2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is IFGSMZNVZNCGSH-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-2-32-22-11-18(5-6-21(22)33-16-23(30)31)15-29-9-3-4-17(14-29)10-19-12-25-13-20(28-19)24-26-7-8-27-24/h5-8,11-13,17H,2-4,9-10,14-16H2,1H3,(H,26,27)(H,30,31)/t17-/m1/s1.
What are the key properties of 2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid?
2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 451.53 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 124965499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).