3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one

C16H15NO3 — CID 717827

IUPAC3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one
SMILESCN1CC(=Cc2ccco2)C(=O)C(=Cc2ccco2)C1
InChIInChI=1S/C16H15NO3/c1-17-10-12(8-14-4-2-6-19-14)16(18)13(11-17)9-15-5-3-7-20-15/h2-9H,10-11H2,1H3
InChIKeyQQHADRRKKGASTC-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.85
Rot. Bonds2

About 3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one

3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one (PubChem CID 717827) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one.

Molecular Properties

Compound Name3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one
PubChem CID717827
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one
SMILESCN1CC(=Cc2ccco2)C(=O)C(=Cc2ccco2)C1
InChIInChI=1S/C16H15NO3/c1-17-10-12(8-14-4-2-6-19-14)16(18)13(11-17)9-15-5-3-7-20-15/h2-9H,10-11H2,1H3
InChIKeyQQHADRRKKGASTC-UHFFFAOYSA-N
XLogP2.85
TPSA46.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one?
The IUPAC name of 3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one (CID 717827) is 3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one.
What is the SMILES notation for 3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one?
The canonical SMILES for 3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one is CN1CC(=Cc2ccco2)C(=O)C(=Cc2ccco2)C1.
What is the InChIKey of 3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one?
The InChIKey is QQHADRRKKGASTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-17-10-12(8-14-4-2-6-19-14)16(18)13(11-17)9-15-5-3-7-20-15/h2-9H,10-11H2,1H3.
What are the key properties of 3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one?
3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one has a molecular weight of 269.30 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(furan-2-ylmethylidene)-1-methylpiperidin-4-one is sourced from PubChem (CID 717827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).