4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]benzoic acid

C23H23N3O2 — CID 118723886

IUPAC4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]benzoic acid
SMILESCN1CCN(c2ccc(-c3cncc(-c4ccc(C(=O)O)cc4)c3)cc2)CC1
InChIInChI=1S/C23H23N3O2/c1-25-10-12-26(13-11-25)22-8-6-18(7-9-22)21-14-20(15-24-16-21)17-2-4-19(5-3-17)23(27)28/h2-9,14-16H,10-13H2,1H3,(H,27,28)
InChIKeyTXYLUVWSUVWRFA-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.87
Rot. Bonds4

About 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]benzoic acid

4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]benzoic acid (PubChem CID 118723886) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]benzoic acid
PubChem CID118723886
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]benzoic acid
SMILESCN1CCN(c2ccc(-c3cncc(-c4ccc(C(=O)O)cc4)c3)cc2)CC1
InChIInChI=1S/C23H23N3O2/c1-25-10-12-26(13-11-25)22-8-6-18(7-9-22)21-14-20(15-24-16-21)17-2-4-19(5-3-17)23(27)28/h2-9,14-16H,10-13H2,1H3,(H,27,28)
InChIKeyTXYLUVWSUVWRFA-UHFFFAOYSA-N
XLogP3.87
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]benzoic acid (CID 118723886) is 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]benzoic acid is CN1CCN(c2ccc(-c3cncc(-c4ccc(C(=O)O)cc4)c3)cc2)CC1.
What is the InChIKey of 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]benzoic acid?
The InChIKey is TXYLUVWSUVWRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-25-10-12-26(13-11-25)22-8-6-18(7-9-22)21-14-20(15-24-16-21)17-2-4-19(5-3-17)23(27)28/h2-9,14-16H,10-13H2,1H3,(H,27,28).
What are the key properties of 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]benzoic acid?
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]benzoic acid has a molecular weight of 373.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 118723886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).