3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid

C22H25N5O2 — CID 110152194

IUPAC3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESCc1cnc(-c2nccnc2CC2CCN(Cc3cccc(C(=O)O)c3)CC2)[nH]1
InChIInChI=1S/C22H25N5O2/c1-15-13-25-21(26-15)20-19(23-7-8-24-20)12-16-5-9-27(10-6-16)14-17-3-2-4-18(11-17)22(28)29/h2-4,7-8,11,13,16H,5-6,9-10,12,14H2,1H3,(H,25,26)(H,28,29)
InChIKeyTYQDLBRAOATCRP-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.33
Rot. Bonds6

About 3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid

3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 110152194) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID110152194
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESCc1cnc(-c2nccnc2CC2CCN(Cc3cccc(C(=O)O)c3)CC2)[nH]1
InChIInChI=1S/C22H25N5O2/c1-15-13-25-21(26-15)20-19(23-7-8-24-20)12-16-5-9-27(10-6-16)14-17-3-2-4-18(11-17)22(28)29/h2-4,7-8,11,13,16H,5-6,9-10,12,14H2,1H3,(H,25,26)(H,28,29)
InChIKeyTYQDLBRAOATCRP-UHFFFAOYSA-N
XLogP3.33
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(3S)-3-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
CID 125005210
4-[(1-benzylpiperidin-4-yl)methyl]-6-(5-methyl-1H-imidazol-2-yl)pyrimidine
CID 110099477
3-[[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]methyl]benzoic acid
CID 56905480
2-(1H-imidazol-2-yl)-3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]pyrazine
CID 110099897
3-[[(2R)-2-(5-methyl-1H-imidazol-2-yl)morpholin-4-yl]methyl]benzoic acid
CID 124969004
3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid
CID 122028667
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[[3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 122028928
3-[(4-benzylpiperidin-1-yl)methyl]-N-cyclopropylbenzamide
CID 42850889
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid
CID 122029346

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid (CID 110152194) is 3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid is Cc1cnc(-c2nccnc2CC2CCN(Cc3cccc(C(=O)O)c3)CC2)[nH]1.
What is the InChIKey of 3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is TYQDLBRAOATCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15-13-25-21(26-15)20-19(23-7-8-24-20)12-16-5-9-27(10-6-16)14-17-3-2-4-18(11-17)22(28)29/h2-4,7-8,11,13,16H,5-6,9-10,12,14H2,1H3,(H,25,26)(H,28,29).
What are the key properties of 3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 391.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 110152194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).