5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid

C18H21N3O2 — CID 136575201

IUPAC5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid
SMILESCc1ccc(C2CCCCN2Cc2cnc(C(=O)O)cn2)cc1
InChIInChI=1S/C18H21N3O2/c1-13-5-7-14(8-6-13)17-4-2-3-9-21(17)12-15-10-20-16(11-19-15)18(22)23/h5-8,10-11,17H,2-4,9,12H2,1H3,(H,22,23)
InChIKeyQYZPDCGXYNVFDP-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.21
Rot. Bonds4

About 5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid

5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid (PubChem CID 136575201) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid
PubChem CID136575201
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid
SMILESCc1ccc(C2CCCCN2Cc2cnc(C(=O)O)cn2)cc1
InChIInChI=1S/C18H21N3O2/c1-13-5-7-14(8-6-13)17-4-2-3-9-21(17)12-15-10-20-16(11-19-15)18(22)23/h5-8,10-11,17H,2-4,9,12H2,1H3,(H,22,23)
InChIKeyQYZPDCGXYNVFDP-UHFFFAOYSA-N
XLogP3.21
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid (CID 136575201) is 5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid is Cc1ccc(C2CCCCN2Cc2cnc(C(=O)O)cn2)cc1.
What is the InChIKey of 5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid?
The InChIKey is QYZPDCGXYNVFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-5-7-14(8-6-13)17-4-2-3-9-21(17)12-15-10-20-16(11-19-15)18(22)23/h5-8,10-11,17H,2-4,9,12H2,1H3,(H,22,23).
What are the key properties of 5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid?
5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid has a molecular weight of 311.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 136575201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).