4-ethyl-5-hydroxy-7-methyl-6-(piperidin-1-ylmethyl)chromen-2-one

C18H23NO3 — CID 5389538

IUPAC4-ethyl-5-hydroxy-7-methyl-6-(piperidin-1-ylmethyl)chromen-2-one
SMILESCCc1cc(=O)oc2cc(C)c(CN3CCCCC3)c(O)c12
InChIInChI=1S/C18H23NO3/c1-3-13-10-16(20)22-15-9-12(2)14(18(21)17(13)15)11-19-7-5-4-6-8-19/h9-10,21H,3-8,11H2,1-2H3
InChIKeyDPVJOADKPAHYPA-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.36
Rot. Bonds3

About 4-ethyl-5-hydroxy-7-methyl-6-(piperidin-1-ylmethyl)chromen-2-one

4-ethyl-5-hydroxy-7-methyl-6-(piperidin-1-ylmethyl)chromen-2-one (PubChem CID 5389538) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-ethyl-5-hydroxy-7-methyl-6-(piperidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name4-ethyl-5-hydroxy-7-methyl-6-(piperidin-1-ylmethyl)chromen-2-one
PubChem CID5389538
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-ethyl-5-hydroxy-7-methyl-6-(piperidin-1-ylmethyl)chromen-2-one
SMILESCCc1cc(=O)oc2cc(C)c(CN3CCCCC3)c(O)c12
InChIInChI=1S/C18H23NO3/c1-3-13-10-16(20)22-15-9-12(2)14(18(21)17(13)15)11-19-7-5-4-6-8-19/h9-10,21H,3-8,11H2,1-2H3
InChIKeyDPVJOADKPAHYPA-UHFFFAOYSA-N
XLogP3.36
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-ethyl-5-hydroxy-7-methyl-6-(piperidin-1-ylmethyl)chromen-2-one?
The IUPAC name of 4-ethyl-5-hydroxy-7-methyl-6-(piperidin-1-ylmethyl)chromen-2-one (CID 5389538) is 4-ethyl-5-hydroxy-7-methyl-6-(piperidin-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 4-ethyl-5-hydroxy-7-methyl-6-(piperidin-1-ylmethyl)chromen-2-one?
The canonical SMILES for 4-ethyl-5-hydroxy-7-methyl-6-(piperidin-1-ylmethyl)chromen-2-one is CCc1cc(=O)oc2cc(C)c(CN3CCCCC3)c(O)c12.
What is the InChIKey of 4-ethyl-5-hydroxy-7-methyl-6-(piperidin-1-ylmethyl)chromen-2-one?
The InChIKey is DPVJOADKPAHYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-13-10-16(20)22-15-9-12(2)14(18(21)17(13)15)11-19-7-5-4-6-8-19/h9-10,21H,3-8,11H2,1-2H3.
What are the key properties of 4-ethyl-5-hydroxy-7-methyl-6-(piperidin-1-ylmethyl)chromen-2-one?
4-ethyl-5-hydroxy-7-methyl-6-(piperidin-1-ylmethyl)chromen-2-one has a molecular weight of 301.39 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-hydroxy-7-methyl-6-(piperidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 5389538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).