(3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one

C20H21N3O3 — CID 156783573

IUPAC(3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one
SMILESCOc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(OC)nc3)C2=O)cn1
InChIInChI=1S/C20H21N3O3/c1-23-12-16(8-14-4-6-18(25-2)21-10-14)20(24)17(13-23)9-15-5-7-19(26-3)22-11-15/h4-11H,12-13H2,1-3H3/b16-8+,17-9+
InChIKeyQKFATDCTXDGVLP-GONBZBRSSA-N
MW351.41 g/mol
LogP2.48
Rot. Bonds4

About (3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one

(3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 156783573) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one
PubChem CID156783573
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one
SMILESCOc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(OC)nc3)C2=O)cn1
InChIInChI=1S/C20H21N3O3/c1-23-12-16(8-14-4-6-18(25-2)21-10-14)20(24)17(13-23)9-15-5-7-19(26-3)22-11-15/h4-11H,12-13H2,1-3H3/b16-8+,17-9+
InChIKeyQKFATDCTXDGVLP-GONBZBRSSA-N
XLogP2.48
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one (CID 156783573) is (3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one is COc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(OC)nc3)C2=O)cn1.
What is the InChIKey of (3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is QKFATDCTXDGVLP-GONBZBRSSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-23-12-16(8-14-4-6-18(25-2)21-10-14)20(24)17(13-23)9-15-5-7-19(26-3)22-11-15/h4-11H,12-13H2,1-3H3/b16-8+,17-9+.
What are the key properties of (3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one?
(3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 351.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(6-methoxy-3-pyridinyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 156783573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).