5-[2-[2-[acetyl(quinolin-2-ylmethyl)amino]phenyl]ethynyl]pyridine-2-carboxylic acid

C26H19N3O3 — CID 151960527

IUPAC5-[2-[2-[acetyl(quinolin-2-ylmethyl)amino]phenyl]ethynyl]pyridine-2-carboxylic acid
SMILESCC(=O)N(Cc1ccc2ccccc2n1)c1ccccc1C#Cc1ccc(C(=O)O)nc1
InChIInChI=1S/C26H19N3O3/c1-18(30)29(17-22-14-13-20-6-2-4-8-23(20)28-22)25-9-5-3-7-21(25)12-10-19-11-15-24(26(31)32)27-16-19/h2-9,11,13-16H,17H2,1H3,(H,31,32)
InChIKeyTYODLVQDUFSWMD-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.28
Rot. Bonds4

About 5-[2-[2-[acetyl(quinolin-2-ylmethyl)amino]phenyl]ethynyl]pyridine-2-carboxylic acid

5-[2-[2-[acetyl(quinolin-2-ylmethyl)amino]phenyl]ethynyl]pyridine-2-carboxylic acid (PubChem CID 151960527) has the molecular formula C26H19N3O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 5-[2-[2-[acetyl(quinolin-2-ylmethyl)amino]phenyl]ethynyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-[acetyl(quinolin-2-ylmethyl)amino]phenyl]ethynyl]pyridine-2-carboxylic acid
PubChem CID151960527
Molecular FormulaC26H19N3O3
Molecular Weight421.46 g/mol
Exact Mass421.14
IUPAC Name5-[2-[2-[acetyl(quinolin-2-ylmethyl)amino]phenyl]ethynyl]pyridine-2-carboxylic acid
SMILESCC(=O)N(Cc1ccc2ccccc2n1)c1ccccc1C#Cc1ccc(C(=O)O)nc1
InChIInChI=1S/C26H19N3O3/c1-18(30)29(17-22-14-13-20-6-2-4-8-23(20)28-22)25-9-5-3-7-21(25)12-10-19-11-15-24(26(31)32)27-16-19/h2-9,11,13-16H,17H2,1H3,(H,31,32)
InChIKeyTYODLVQDUFSWMD-UHFFFAOYSA-N
XLogP4.28
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[acetyl(quinolin-2-ylmethyl)amino]phenyl]ethynyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[2-[acetyl(quinolin-2-ylmethyl)amino]phenyl]ethynyl]pyridine-2-carboxylic acid (CID 151960527) is 5-[2-[2-[acetyl(quinolin-2-ylmethyl)amino]phenyl]ethynyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[2-[acetyl(quinolin-2-ylmethyl)amino]phenyl]ethynyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[2-[acetyl(quinolin-2-ylmethyl)amino]phenyl]ethynyl]pyridine-2-carboxylic acid is CC(=O)N(Cc1ccc2ccccc2n1)c1ccccc1C#Cc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[2-[2-[acetyl(quinolin-2-ylmethyl)amino]phenyl]ethynyl]pyridine-2-carboxylic acid?
The InChIKey is TYODLVQDUFSWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3/c1-18(30)29(17-22-14-13-20-6-2-4-8-23(20)28-22)25-9-5-3-7-21(25)12-10-19-11-15-24(26(31)32)27-16-19/h2-9,11,13-16H,17H2,1H3,(H,31,32).
What are the key properties of 5-[2-[2-[acetyl(quinolin-2-ylmethyl)amino]phenyl]ethynyl]pyridine-2-carboxylic acid?
5-[2-[2-[acetyl(quinolin-2-ylmethyl)amino]phenyl]ethynyl]pyridine-2-carboxylic acid has a molecular weight of 421.46 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[acetyl(quinolin-2-ylmethyl)amino]phenyl]ethynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 151960527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).