5-[3-(azepan-1-ylmethyl)piperidin-1-yl]pyrazine-2-carboxylic acid

C17H26N4O2 — CID 122053599

IUPAC5-[3-(azepan-1-ylmethyl)piperidin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC(CN3CCCCCC3)C2)cn1
InChIInChI=1S/C17H26N4O2/c22-17(23)15-10-19-16(11-18-15)21-9-5-6-14(13-21)12-20-7-3-1-2-4-8-20/h10-11,14H,1-9,12-13H2,(H,22,23)
InChIKeyJWBQUHHXWLRJEA-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.27
Rot. Bonds4

About 5-[3-(azepan-1-ylmethyl)piperidin-1-yl]pyrazine-2-carboxylic acid

5-[3-(azepan-1-ylmethyl)piperidin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 122053599) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 5-[3-(azepan-1-ylmethyl)piperidin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(azepan-1-ylmethyl)piperidin-1-yl]pyrazine-2-carboxylic acid
PubChem CID122053599
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name5-[3-(azepan-1-ylmethyl)piperidin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC(CN3CCCCCC3)C2)cn1
InChIInChI=1S/C17H26N4O2/c22-17(23)15-10-19-16(11-18-15)21-9-5-6-14(13-21)12-20-7-3-1-2-4-8-20/h10-11,14H,1-9,12-13H2,(H,22,23)
InChIKeyJWBQUHHXWLRJEA-UHFFFAOYSA-N
XLogP2.27
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(azepan-1-ylmethyl)piperidin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[3-(azepan-1-ylmethyl)piperidin-1-yl]pyrazine-2-carboxylic acid (CID 122053599) is 5-[3-(azepan-1-ylmethyl)piperidin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[3-(azepan-1-ylmethyl)piperidin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[3-(azepan-1-ylmethyl)piperidin-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(N2CCCC(CN3CCCCCC3)C2)cn1.
What is the InChIKey of 5-[3-(azepan-1-ylmethyl)piperidin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is JWBQUHHXWLRJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c22-17(23)15-10-19-16(11-18-15)21-9-5-6-14(13-21)12-20-7-3-1-2-4-8-20/h10-11,14H,1-9,12-13H2,(H,22,23).
What are the key properties of 5-[3-(azepan-1-ylmethyl)piperidin-1-yl]pyrazine-2-carboxylic acid?
5-[3-(azepan-1-ylmethyl)piperidin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(azepan-1-ylmethyl)piperidin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122053599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).