4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid

C25H21N3O4 — CID 169273165

IUPAC4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3cncc(C#Cc4cccc(O)c4)c3)CC2)cc1
InChIInChI=1S/C25H21N3O4/c29-23-3-1-2-18(15-23)4-5-19-14-21(17-26-16-19)24(30)28-12-10-27(11-13-28)22-8-6-20(7-9-22)25(31)32/h1-3,6-9,14-17,29H,10-13H2,(H,31,32)
InChIKeyCXJHSARVKNDNEE-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.85
Rot. Bonds3

About 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid

4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid (PubChem CID 169273165) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid
PubChem CID169273165
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3cncc(C#Cc4cccc(O)c4)c3)CC2)cc1
InChIInChI=1S/C25H21N3O4/c29-23-3-1-2-18(15-23)4-5-19-14-21(17-26-16-19)24(30)28-12-10-27(11-13-28)22-8-6-20(7-9-22)25(31)32/h1-3,6-9,14-17,29H,10-13H2,(H,31,32)
InChIKeyCXJHSARVKNDNEE-UHFFFAOYSA-N
XLogP2.85
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzylsulfonyl-4-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide
CID 164571145
N-benzylsulfinyl-4-[4-[5-[2-(4-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide
CID 170407818
prop-2-enyl 6-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]pyridazine-3-carboxylate
CID 169273375
[4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
CID 69036270
[4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38027713
(4-methylpiperazin-1-yl)-[5-(4-phenylpiperazine-1-carbonyl)-3-pyridinyl]methanone
CID 109104427
[4-(3-chlorophenyl)piperazin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 110854505
4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide
CID 169272612
[3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 69039967
4-[4-(4-phenylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051557
[5-(tert-butylamino)-3-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109237510
[5-(diethylamino)-3-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109237509

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid (CID 169273165) is 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(C(=O)c3cncc(C#Cc4cccc(O)c4)c3)CC2)cc1.
What is the InChIKey of 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid?
The InChIKey is CXJHSARVKNDNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c29-23-3-1-2-18(15-23)4-5-19-14-21(17-26-16-19)24(30)28-12-10-27(11-13-28)22-8-6-20(7-9-22)25(31)32/h1-3,6-9,14-17,29H,10-13H2,(H,31,32).
What are the key properties of 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid?
4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid has a molecular weight of 427.46 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[2-(3-hydroxyphenyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 169273165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).