4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

C25H18N4O4 — CID 121273724

IUPAC4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESO=C(C#CCO)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIInChI=1S/C25H18N4O4/c30-15-3-5-24(31)28-18-8-11-21-20(16-18)22(12-14-26-21)33-19-9-6-17(7-10-19)25(32)29-23-4-1-2-13-27-23/h1-2,4,6-14,16,30H,15H2,(H,28,31)(H,27,29,32)
InChIKeyCLULIRQIGKTNOX-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.61
Rot. Bonds5

About 4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide

4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (PubChem CID 121273724) has the molecular formula C25H18N4O4 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
PubChem CID121273724
Molecular FormulaC25H18N4O4
Molecular Weight438.44 g/mol
Exact Mass438.13
IUPAC Name4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide
SMILESO=C(C#CCO)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1
InChIInChI=1S/C25H18N4O4/c30-15-3-5-24(31)28-18-8-11-21-20(16-18)22(12-14-26-21)33-19-9-6-17(7-10-19)25(32)29-23-4-1-2-13-27-23/h1-2,4,6-14,16,30H,15H2,(H,28,31)(H,27,29,32)
InChIKeyCLULIRQIGKTNOX-UHFFFAOYSA-N
XLogP3.61
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide (CID 121273724) is 4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is O=C(C#CCO)Nc1ccc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2c1.
What is the InChIKey of 4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
The InChIKey is CLULIRQIGKTNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4/c30-15-3-5-24(31)28-18-8-11-21-20(16-18)22(12-14-26-21)33-19-9-6-17(7-10-19)25(32)29-23-4-1-2-13-27-23/h1-2,4,6-14,16,30H,15H2,(H,28,31)(H,27,29,32).
What are the key properties of 4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide?
4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide has a molecular weight of 438.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-hydroxybut-2-ynoylamino)quinolin-4-yl]oxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 121273724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).