4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid

C25H22N4O2 — CID 73345794

IUPAC4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C25H22N4O2/c30-25(31)18-8-10-19(11-9-18)28-13-15-29(16-14-28)24-17-23(22-7-3-4-12-26-22)27-21-6-2-1-5-20(21)24/h1-12,17H,13-16H2,(H,30,31)
InChIKeyDQTWFIUHKWDTSD-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.32
Rot. Bonds4

About 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid

4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid (PubChem CID 73345794) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid
PubChem CID73345794
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C25H22N4O2/c30-25(31)18-8-10-19(11-9-18)28-13-15-29(16-14-28)24-17-23(22-7-3-4-12-26-22)27-21-6-2-1-5-20(21)24/h1-12,17H,13-16H2,(H,30,31)
InChIKeyDQTWFIUHKWDTSD-UHFFFAOYSA-N
XLogP4.32
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid (CID 73345794) is 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid?
The InChIKey is DQTWFIUHKWDTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c30-25(31)18-8-10-19(11-9-18)28-13-15-29(16-14-28)24-17-23(22-7-3-4-12-26-22)27-21-6-2-1-5-20(21)24/h1-12,17H,13-16H2,(H,30,31).
What are the key properties of 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid?
4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid has a molecular weight of 410.48 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 73345794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).