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

C22H24N2O5 — CID 5360364

IUPAC7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-2-carboxylate
SMILESCc1cc(=O)oc2c(C[NH+]3CCCCC3)c(O)ccc12.O=C([O-])c1ccccn1
InChIInChI=1S/C16H19NO3.C6H5NO2/c1-11-9-15(19)20-16-12(11)5-6-14(18)13(16)10-17-7-3-2-4-8-17;8-6(9)5-3-1-2-4-7-5/h5-6,9,18H,2-4,7-8,10H2,1H3;1-4H,(H,8,9)
InChIKeyJGSUXTBPIGDYMR-UHFFFAOYSA-N
MW396.44 g/mol
LogP0.82
Rot. Bonds3

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

7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-2-carboxylate (PubChem CID 5360364) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-2-carboxylate.

Molecular Properties

Compound Name7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-2-carboxylate
PubChem CID5360364
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-2-carboxylate
SMILESCc1cc(=O)oc2c(C[NH+]3CCCCC3)c(O)ccc12.O=C([O-])c1ccccn1
InChIInChI=1S/C16H19NO3.C6H5NO2/c1-11-9-15(19)20-16-12(11)5-6-14(18)13(16)10-17-7-3-2-4-8-17;8-6(9)5-3-1-2-4-7-5/h5-6,9,18H,2-4,7-8,10H2,1H3;1-4H,(H,8,9)
InChIKeyJGSUXTBPIGDYMR-UHFFFAOYSA-N
XLogP0.82
TPSA107.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.82
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-2-carboxylate?
The IUPAC name of 7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-2-carboxylate (CID 5360364) is 7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-2-carboxylate.
What is the SMILES notation for 7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-2-carboxylate?
The canonical SMILES for 7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-2-carboxylate is Cc1cc(=O)oc2c(C[NH+]3CCCCC3)c(O)ccc12.O=C([O-])c1ccccn1.
What is the InChIKey of 7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-2-carboxylate?
The InChIKey is JGSUXTBPIGDYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3.C6H5NO2/c1-11-9-15(19)20-16-12(11)5-6-14(18)13(16)10-17-7-3-2-4-8-17;8-6(9)5-3-1-2-4-7-5/h5-6,9,18H,2-4,7-8,10H2,1H3;1-4H,(H,8,9).
What are the key properties of 7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-2-carboxylate?
7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-2-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one;pyridine-2-carboxylate is sourced from PubChem (CID 5360364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).