2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid

C21H21N3O2 — CID 23497641

IUPAC2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCNCC2)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C21H21N3O2/c25-21(26)19-16-8-4-5-9-18(16)23-20(15-6-2-1-3-7-15)17(19)14-24-12-10-22-11-13-24/h1-9,22H,10-14H2,(H,25,26)
InChIKeyJFDHQZMTKXTYKM-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.01
Rot. Bonds4

About 2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid

2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid (PubChem CID 23497641) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid
PubChem CID23497641
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCNCC2)c(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C21H21N3O2/c25-21(26)19-16-8-4-5-9-18(16)23-20(15-6-2-1-3-7-15)17(19)14-24-12-10-22-11-13-24/h1-9,22H,10-14H2,(H,25,26)
InChIKeyJFDHQZMTKXTYKM-UHFFFAOYSA-N
XLogP3.01
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid (CID 23497641) is 2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid is O=C(O)c1c(CN2CCNCC2)c(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid?
The InChIKey is JFDHQZMTKXTYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-21(26)19-16-8-4-5-9-18(16)23-20(15-6-2-1-3-7-15)17(19)14-24-12-10-22-11-13-24/h1-9,22H,10-14H2,(H,25,26).
What are the key properties of 2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid?
2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(piperazin-1-ylmethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 23497641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).