3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid

C18H21N3O2 — CID 110120249

IUPAC3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
SMILESCN1CCCC(Cc2cnc(-c3cccc(C(=O)O)c3)cn2)C1
InChIInChI=1S/C18H21N3O2/c1-21-7-3-4-13(12-21)8-16-10-20-17(11-19-16)14-5-2-6-15(9-14)18(22)23/h2,5-6,9-11,13H,3-4,7-8,12H2,1H3,(H,22,23)
InChIKeyGENGXGMPBXPXGA-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.73
Rot. Bonds4

About 3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid

3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid (PubChem CID 110120249) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
PubChem CID110120249
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
SMILESCN1CCCC(Cc2cnc(-c3cccc(C(=O)O)c3)cn2)C1
InChIInChI=1S/C18H21N3O2/c1-21-7-3-4-13(12-21)8-16-10-20-17(11-19-16)14-5-2-6-15(9-14)18(22)23/h2,5-6,9-11,13H,3-4,7-8,12H2,1H3,(H,22,23)
InChIKeyGENGXGMPBXPXGA-UHFFFAOYSA-N
XLogP2.73
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[5-[[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 125013381
3-[5-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-pyridinyl]benzoic acid
CID 110112138
4-[5-[[(3R)-1-methylpiperidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124959685
3-[5-(piperidin-3-ylmethyl)pyrazin-2-yl]benzamide
CID 110257586
[5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 95842690
4-[5-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 110120427
2-bromo-5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazine
CID 129407000
azocan-1-yl-[5-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazin-2-yl]methanone
CID 95829493
3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124984055
3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124961442
[(3S)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 125019766
5-[5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 110120467

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid (CID 110120249) is 3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid is CN1CCCC(Cc2cnc(-c3cccc(C(=O)O)c3)cn2)C1.
What is the InChIKey of 3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid?
The InChIKey is GENGXGMPBXPXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-21-7-3-4-13(12-21)8-16-10-20-17(11-19-16)14-5-2-6-15(9-14)18(22)23/h2,5-6,9-11,13H,3-4,7-8,12H2,1H3,(H,22,23).
What are the key properties of 3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid?
3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 110120249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).