3,5-bis[(2-pyridin-2-ylphenyl)methylidene]piperidin-4-one

C29H23N3O — CID 175902482

IUPAC3,5-bis[(2-pyridin-2-ylphenyl)methylidene]piperidin-4-one
SMILESO=C1C(=Cc2ccccc2-c2ccccn2)CNCC1=Cc1ccccc1-c1ccccn1
InChIInChI=1S/C29H23N3O/c33-29-23(17-21-9-1-3-11-25(21)27-13-5-7-15-31-27)19-30-20-24(29)18-22-10-2-4-12-26(22)28-14-6-8-16-32-28/h1-18,30H,19-20H2
InChIKeyOPMIJWQVUCYQBW-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.45
Rot. Bonds4

About 3,5-bis[(2-pyridin-2-ylphenyl)methylidene]piperidin-4-one

3,5-bis[(2-pyridin-2-ylphenyl)methylidene]piperidin-4-one (PubChem CID 175902482) has the molecular formula C29H23N3O and a molecular weight of 429.52 g/mol. Its IUPAC name is 3,5-bis[(2-pyridin-2-ylphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name3,5-bis[(2-pyridin-2-ylphenyl)methylidene]piperidin-4-one
PubChem CID175902482
Molecular FormulaC29H23N3O
Molecular Weight429.52 g/mol
Exact Mass429.18
IUPAC Name3,5-bis[(2-pyridin-2-ylphenyl)methylidene]piperidin-4-one
SMILESO=C1C(=Cc2ccccc2-c2ccccn2)CNCC1=Cc1ccccc1-c1ccccn1
InChIInChI=1S/C29H23N3O/c33-29-23(17-21-9-1-3-11-25(21)27-13-5-7-15-31-27)19-30-20-24(29)18-22-10-2-4-12-26(22)28-14-6-8-16-32-28/h1-18,30H,19-20H2
InChIKeyOPMIJWQVUCYQBW-UHFFFAOYSA-N
XLogP5.45
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
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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Related Compounds

2-[2-[2-(2-pyridin-2-ylphenyl)ethenyl]phenyl]pyridine
CID 154584408
(3Z,5E)-3,5-bis[[2-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 67867595
(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 89154568
2-[2-(2-phenylethenyl)phenyl]pyridine
CID 67528933
3-[(2-pyridin-4-ylphenyl)methylidene]pyrrolidin-2-one
CID 67143048
2-[2-[(E)-[(7Z)-7-[(Z)-but-2-enylidene]-8,9-dihydrobenzo[7]annulen-5-ylidene]methyl]phenyl]pyridine;ethane
CID 142906728
3-(pyridin-2-ylmethylidene)piperidin-4-one
CID 90686045
2-chloro-5-pyridin-2-yl-1H-pyrimidin-6-one
CID 117260659
2-(2-benzylsulfonylphenyl)pyridine
CID 102281426
2-pyridin-2-ylphenol;hydrate
CID 175244966
2-(2-methylphenyl)pyridine
CID 144596153
nickel;tris(2-pyridin-2-ylpyridine)
CID 76737267

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(2-pyridin-2-ylphenyl)methylidene]piperidin-4-one?
The IUPAC name of 3,5-bis[(2-pyridin-2-ylphenyl)methylidene]piperidin-4-one (CID 175902482) is 3,5-bis[(2-pyridin-2-ylphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for 3,5-bis[(2-pyridin-2-ylphenyl)methylidene]piperidin-4-one?
The canonical SMILES for 3,5-bis[(2-pyridin-2-ylphenyl)methylidene]piperidin-4-one is O=C1C(=Cc2ccccc2-c2ccccn2)CNCC1=Cc1ccccc1-c1ccccn1.
What is the InChIKey of 3,5-bis[(2-pyridin-2-ylphenyl)methylidene]piperidin-4-one?
The InChIKey is OPMIJWQVUCYQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O/c33-29-23(17-21-9-1-3-11-25(21)27-13-5-7-15-31-27)19-30-20-24(29)18-22-10-2-4-12-26(22)28-14-6-8-16-32-28/h1-18,30H,19-20H2.
What are the key properties of 3,5-bis[(2-pyridin-2-ylphenyl)methylidene]piperidin-4-one?
3,5-bis[(2-pyridin-2-ylphenyl)methylidene]piperidin-4-one has a molecular weight of 429.52 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2-pyridin-2-ylphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 175902482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).