(E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one

About (E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one

(E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one (PubChem CID 58244896) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name	(E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
PubChem CID	58244896
Molecular Formula	C25H28N2O3
Molecular Weight	404.51 g/mol
Exact Mass	404.21
IUPAC Name	(E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
SMILES	Cc1cccc(C)c1C1CCN(C(=O)/C=C/c2cccc(/C=C/C(=O)CO)n2)CC1
InChI	InChI=1S/C25H28N2O3/c1-18-5-3-6-19(2)25(18)20-13-15-27(16-14-20)24(30)12-10-22-8-4-7-21(26-22)9-11-23(29)17-28/h3-12,20,28H,13-17H2,1-2H3/b11-9+,12-10+
InChIKey	OPVRMDJZJNXLBE-WGDLNXRISA-N
XLogP	3.69
TPSA	70.50 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one?

The IUPAC name of (E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one (CID 58244896) is (E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one.

What is the SMILES notation for (E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one?

The canonical SMILES for (E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one is Cc1cccc(C)c1C1CCN(C(=O)/C=C/c2cccc(/C=C/C(=O)CO)n2)CC1.

What is the InChIKey of (E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one?

The InChIKey is OPVRMDJZJNXLBE-WGDLNXRISA-N. The full InChI is InChI=1S/C25H28N2O3/c1-18-5-3-6-19(2)25(18)20-13-15-27(16-14-20)24(30)12-10-22-8-4-7-21(26-22)9-11-23(29)17-28/h3-12,20,28H,13-17H2,1-2H3/b11-9+,12-10+.

What are the key properties of (E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one?

(E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one has a molecular weight of 404.51 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 58244896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).