7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-4-carboxylate

C27H26N2O5 — CID 5360369

IUPAC7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-4-carboxylate
SMILESO=C([O-])c1ccncc1.O=c1cc(-c2ccccc2)c2ccc(O)c(C[NH+]3CCCCC3)c2o1
InChIInChI=1S/C21H21NO3.C6H5NO2/c23-19-10-9-16-17(15-7-3-1-4-8-15)13-20(24)25-21(16)18(19)14-22-11-5-2-6-12-22;8-6(9)5-1-3-7-4-2-5/h1,3-4,7-10,13,23H,2,5-6,11-12,14H2;1-4H,(H,8,9)
InChIKeyMUWUZLSHEFBPKO-UHFFFAOYSA-N
MW458.51 g/mol
LogP2.18
Rot. Bonds4

About 7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-4-carboxylate

7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-4-carboxylate (PubChem CID 5360369) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-4-carboxylate.

Molecular Properties

Compound Name7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-4-carboxylate
PubChem CID5360369
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-4-carboxylate
SMILESO=C([O-])c1ccncc1.O=c1cc(-c2ccccc2)c2ccc(O)c(C[NH+]3CCCCC3)c2o1
InChIInChI=1S/C21H21NO3.C6H5NO2/c23-19-10-9-16-17(15-7-3-1-4-8-15)13-20(24)25-21(16)18(19)14-22-11-5-2-6-12-22;8-6(9)5-1-3-7-4-2-5/h1,3-4,7-10,13,23H,2,5-6,11-12,14H2;1-4H,(H,8,9)
InChIKeyMUWUZLSHEFBPKO-UHFFFAOYSA-N
XLogP2.18
TPSA107.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-4-carboxylate 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 7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-4-carboxylate?
The IUPAC name of 7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-4-carboxylate (CID 5360369) is 7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-4-carboxylate.
What is the SMILES notation for 7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-4-carboxylate?
The canonical SMILES for 7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-4-carboxylate is O=C([O-])c1ccncc1.O=c1cc(-c2ccccc2)c2ccc(O)c(C[NH+]3CCCCC3)c2o1.
What is the InChIKey of 7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-4-carboxylate?
The InChIKey is MUWUZLSHEFBPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3.C6H5NO2/c23-19-10-9-16-17(15-7-3-1-4-8-15)13-20(24)25-21(16)18(19)14-22-11-5-2-6-12-22;8-6(9)5-1-3-7-4-2-5/h1,3-4,7-10,13,23H,2,5-6,11-12,14H2;1-4H,(H,8,9).
What are the key properties of 7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-4-carboxylate?
7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-4-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-4-carboxylate is sourced from PubChem (CID 5360369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).