3-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid

C20H25N3O2 — CID 110120262

IUPAC3-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid
SMILESCC(C)N1CCC(Cc2cncc(-c3cccc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C20H25N3O2/c1-14(2)23-8-6-15(7-9-23)10-18-12-21-13-19(22-18)16-4-3-5-17(11-16)20(24)25/h3-5,11-15H,6-10H2,1-2H3,(H,24,25)
InChIKeyKKBFZCBSVHABGG-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.50
Rot. Bonds5

About 3-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid

3-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid (PubChem CID 110120262) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid
PubChem CID110120262
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid
SMILESCC(C)N1CCC(Cc2cncc(-c3cccc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C20H25N3O2/c1-14(2)23-8-6-15(7-9-23)10-18-12-21-13-19(22-18)16-4-3-5-17(11-16)20(24)25/h3-5,11-15H,6-10H2,1-2H3,(H,24,25)
InChIKeyKKBFZCBSVHABGG-UHFFFAOYSA-N
XLogP3.50
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid (CID 110120262) is 3-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid is CC(C)N1CCC(Cc2cncc(-c3cccc(C(=O)O)c3)n2)CC1.
What is the InChIKey of 3-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid?
The InChIKey is KKBFZCBSVHABGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14(2)23-8-6-15(7-9-23)10-18-12-21-13-19(22-18)16-4-3-5-17(11-16)20(24)25/h3-5,11-15H,6-10H2,1-2H3,(H,24,25).
What are the key properties of 3-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid?
3-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 110120262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).