2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid

C22H21N3O3 — CID 22399354

IUPAC2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(N2CCN(C(=O)c3ccnc4ccccc34)CC2)c1
InChIInChI=1S/C22H21N3O3/c26-21(27)15-16-4-3-5-17(14-16)24-10-12-25(13-11-24)22(28)19-8-9-23-20-7-2-1-6-18(19)20/h1-9,14H,10-13,15H2,(H,26,27)
InChIKeyJWLBFYXLZBBFPM-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.82
Rot. Bonds4

About 2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid

2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid (PubChem CID 22399354) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid
PubChem CID22399354
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(N2CCN(C(=O)c3ccnc4ccccc34)CC2)c1
InChIInChI=1S/C22H21N3O3/c26-21(27)15-16-4-3-5-17(14-16)24-10-12-25(13-11-24)22(28)19-8-9-23-20-7-2-1-6-18(19)20/h1-9,14H,10-13,15H2,(H,26,27)
InChIKeyJWLBFYXLZBBFPM-UHFFFAOYSA-N
XLogP2.82
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-quinolin-4-ylmethanone
CID 110694885
ethyl 4-(quinoline-4-carbonyl)piperazine-1-carboxylate
CID 110694883
2-[3-[4-(naphthalene-1-carbonyl)piperazin-1-yl]phenoxy]acetic acid
CID 22399413
[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-quinolin-4-ylmethanone
CID 59250163
2-[3-(azepan-1-yl)phenyl]acetic acid
CID 79695336
N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]quinoline-4-carboxamide
CID 3276520
2-amino-4-[4-(quinoline-4-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136664883
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
naphthalen-1-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565762
quinolin-4-yl-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 146093141
[2-(2-chlorophenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1023295
[4-(3-methylphenyl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 26692426

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid (CID 22399354) is 2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid is O=C(O)Cc1cccc(N2CCN(C(=O)c3ccnc4ccccc34)CC2)c1.
What is the InChIKey of 2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid?
The InChIKey is JWLBFYXLZBBFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-21(27)15-16-4-3-5-17(14-16)24-10-12-25(13-11-24)22(28)19-8-9-23-20-7-2-1-6-18(19)20/h1-9,14H,10-13,15H2,(H,26,27).
What are the key properties of 2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid?
2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid has a molecular weight of 375.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 22399354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).