(3E,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one

C18H17N3O — CID 5470919

IUPAC(3E,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one
SMILESCN1C/C(=C\c2ccncc2)C(=O)/C(=C/c2ccncc2)C1
InChIInChI=1S/C18H17N3O/c1-21-12-16(10-14-2-6-19-7-3-14)18(22)17(13-21)11-15-4-8-20-9-5-15/h2-11H,12-13H2,1H3/b16-10+,17-11+
InChIKeyPFSHGYYOLVTIGM-OTYYAQKOSA-N
MW291.35 g/mol
LogP2.46
Rot. Bonds2

About (3E,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one

(3E,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one (PubChem CID 5470919) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is (3E,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one
PubChem CID5470919
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name(3E,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one
SMILESCN1C/C(=C\c2ccncc2)C(=O)/C(=C/c2ccncc2)C1
InChIInChI=1S/C18H17N3O/c1-21-12-16(10-14-2-6-19-7-3-14)18(22)17(13-21)11-15-4-8-20-9-5-15/h2-11H,12-13H2,1H3/b16-10+,17-11+
InChIKeyPFSHGYYOLVTIGM-OTYYAQKOSA-N
XLogP2.46
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.46
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 (3E,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one (CID 5470919) is (3E,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one is CN1C/C(=C\c2ccncc2)C(=O)/C(=C/c2ccncc2)C1.
What is the InChIKey of (3E,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one?
The InChIKey is PFSHGYYOLVTIGM-OTYYAQKOSA-N. The full InChI is InChI=1S/C18H17N3O/c1-21-12-16(10-14-2-6-19-7-3-14)18(22)17(13-21)11-15-4-8-20-9-5-15/h2-11H,12-13H2,1H3/b16-10+,17-11+.
What are the key properties of (3E,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one?
(3E,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one has a molecular weight of 291.35 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 5470919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).