(3E,5E)-3,5-bis[(2-bromo-3-pyridinyl)methylidene]-1-propan-2-ylpiperidin-4-one

C20H19Br2N3O — CID 121461139

IUPAC(3E,5E)-3,5-bis[(2-bromo-3-pyridinyl)methylidene]-1-propan-2-ylpiperidin-4-one
SMILESCC(C)N1C/C(=C\c2cccnc2Br)C(=O)/C(=C/c2cccnc2Br)C1
InChIInChI=1S/C20H19Br2N3O/c1-13(2)25-11-16(9-14-5-3-7-23-19(14)21)18(26)17(12-25)10-15-6-4-8-24-20(15)22/h3-10,13H,11-12H2,1-2H3/b16-9+,17-10+
InChIKeyRRUOUOQDCDTNGN-CZCYGEDCSA-N
MW477.20 g/mol
LogP4.76
Rot. Bonds3

About (3E,5E)-3,5-bis[(2-bromo-3-pyridinyl)methylidene]-1-propan-2-ylpiperidin-4-one

(3E,5E)-3,5-bis[(2-bromo-3-pyridinyl)methylidene]-1-propan-2-ylpiperidin-4-one (PubChem CID 121461139) has the molecular formula C20H19Br2N3O and a molecular weight of 477.20 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(2-bromo-3-pyridinyl)methylidene]-1-propan-2-ylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(2-bromo-3-pyridinyl)methylidene]-1-propan-2-ylpiperidin-4-one
PubChem CID121461139
Molecular FormulaC20H19Br2N3O
Molecular Weight477.20 g/mol
Exact Mass474.99
IUPAC Name(3E,5E)-3,5-bis[(2-bromo-3-pyridinyl)methylidene]-1-propan-2-ylpiperidin-4-one
SMILESCC(C)N1C/C(=C\c2cccnc2Br)C(=O)/C(=C/c2cccnc2Br)C1
InChIInChI=1S/C20H19Br2N3O/c1-13(2)25-11-16(9-14-5-3-7-23-19(14)21)18(26)17(12-25)10-15-6-4-8-24-20(15)22/h3-10,13H,11-12H2,1-2H3/b16-9+,17-10+
InChIKeyRRUOUOQDCDTNGN-CZCYGEDCSA-N
XLogP4.76
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.20
LogP ≤ 54.76
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': '2-halo_pyridine', '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[(2-bromo-3-pyridinyl)methylidene]-1-propan-2-ylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(2-bromo-3-pyridinyl)methylidene]-1-propan-2-ylpiperidin-4-one (CID 121461139) is (3E,5E)-3,5-bis[(2-bromo-3-pyridinyl)methylidene]-1-propan-2-ylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(2-bromo-3-pyridinyl)methylidene]-1-propan-2-ylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(2-bromo-3-pyridinyl)methylidene]-1-propan-2-ylpiperidin-4-one is CC(C)N1C/C(=C\c2cccnc2Br)C(=O)/C(=C/c2cccnc2Br)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(2-bromo-3-pyridinyl)methylidene]-1-propan-2-ylpiperidin-4-one?
The InChIKey is RRUOUOQDCDTNGN-CZCYGEDCSA-N. The full InChI is InChI=1S/C20H19Br2N3O/c1-13(2)25-11-16(9-14-5-3-7-23-19(14)21)18(26)17(12-25)10-15-6-4-8-24-20(15)22/h3-10,13H,11-12H2,1-2H3/b16-9+,17-10+.
What are the key properties of (3E,5E)-3,5-bis[(2-bromo-3-pyridinyl)methylidene]-1-propan-2-ylpiperidin-4-one?
(3E,5E)-3,5-bis[(2-bromo-3-pyridinyl)methylidene]-1-propan-2-ylpiperidin-4-one has a molecular weight of 477.20 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(2-bromo-3-pyridinyl)methylidene]-1-propan-2-ylpiperidin-4-one is sourced from PubChem (CID 121461139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).