2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid

C21H23N5O2 — CID 125010991

IUPAC2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC[C@@H](Cc2cncc(-c3ncc[nH]3)n2)C1
InChIInChI=1S/C21H23N5O2/c27-21(28)18-6-2-1-5-16(18)14-26-9-3-4-15(13-26)10-17-11-22-12-19(25-17)20-23-7-8-24-20/h1-2,5-8,11-12,15H,3-4,9-10,13-14H2,(H,23,24)(H,27,28)/t15-/m0/s1
InChIKeyVMZZZADRZNXYKO-HNNXBMFYSA-N
MW377.45 g/mol
LogP3.02
Rot. Bonds6

About 2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid

2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 125010991) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID125010991
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC[C@@H](Cc2cncc(-c3ncc[nH]3)n2)C1
InChIInChI=1S/C21H23N5O2/c27-21(28)18-6-2-1-5-16(18)14-26-9-3-4-15(13-26)10-17-11-22-12-19(25-17)20-23-7-8-24-20/h1-2,5-8,11-12,15H,3-4,9-10,13-14H2,(H,23,24)(H,27,28)/t15-/m0/s1
InChIKeyVMZZZADRZNXYKO-HNNXBMFYSA-N
XLogP3.02
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]-1,3-thiazole
CID 110099860
2-[2-ethoxy-4-[[(3R)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 124965499
2-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-5-(1H-imidazol-2-yl)pyrazine
CID 110109890
2-cyclohexyl-1-[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 124973910
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
4-[[(3R)-3-[[6-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
CID 124991175
1-[(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]ethanone
CID 125002279
1-[3-[(6-phenylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 110255816
2-[2-[[3-(pyridin-2-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 132770437
[(3R)-3-[6-(1H-imidazol-2-yl)pyrazin-2-yl]piperidin-1-yl]-phenylmethanone
CID 125023182
(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine
CID 158336198

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid (CID 125010991) is 2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCC[C@@H](Cc2cncc(-c3ncc[nH]3)n2)C1.
What is the InChIKey of 2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is VMZZZADRZNXYKO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N5O2/c27-21(28)18-6-2-1-5-16(18)14-26-9-3-4-15(13-26)10-17-11-22-12-19(25-17)20-23-7-8-24-20/h1-2,5-8,11-12,15H,3-4,9-10,13-14H2,(H,23,24)(H,27,28)/t15-/m0/s1.
What are the key properties of 2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 377.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[[6-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 125010991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).