3,5-diacetyl-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidin-4-one

C25H24N4O3 — CID 59917567

IUPAC3,5-diacetyl-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidin-4-one
SMILESCC(=O)C1C(=O)C(C(C)=O)C(c2ccccn2)N(Cc2ccccn2)C1c1ccccn1
InChIInChI=1S/C25H24N4O3/c1-16(30)21-23(19-10-4-7-13-27-19)29(15-18-9-3-6-12-26-18)24(20-11-5-8-14-28-20)22(17(2)31)25(21)32/h3-14,21-24H,15H2,1-2H3
InChIKeyVLCLNZOVDZTMGM-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.15
Rot. Bonds6

About 3,5-diacetyl-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidin-4-one

3,5-diacetyl-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidin-4-one (PubChem CID 59917567) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3,5-diacetyl-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidin-4-one.

Molecular Properties

Compound Name3,5-diacetyl-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidin-4-one
PubChem CID59917567
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name3,5-diacetyl-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidin-4-one
SMILESCC(=O)C1C(=O)C(C(C)=O)C(c2ccccn2)N(Cc2ccccn2)C1c1ccccn1
InChIInChI=1S/C25H24N4O3/c1-16(30)21-23(19-10-4-7-13-27-19)29(15-18-9-3-6-12-26-18)24(20-11-5-8-14-28-20)22(17(2)31)25(21)32/h3-14,21-24H,15H2,1-2H3
InChIKeyVLCLNZOVDZTMGM-UHFFFAOYSA-N
XLogP3.15
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diacetyl-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidin-4-one?
The IUPAC name of 3,5-diacetyl-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidin-4-one (CID 59917567) is 3,5-diacetyl-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidin-4-one.
What is the SMILES notation for 3,5-diacetyl-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidin-4-one?
The canonical SMILES for 3,5-diacetyl-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidin-4-one is CC(=O)C1C(=O)C(C(C)=O)C(c2ccccn2)N(Cc2ccccn2)C1c1ccccn1.
What is the InChIKey of 3,5-diacetyl-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidin-4-one?
The InChIKey is VLCLNZOVDZTMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-16(30)21-23(19-10-4-7-13-27-19)29(15-18-9-3-6-12-26-18)24(20-11-5-8-14-28-20)22(17(2)31)25(21)32/h3-14,21-24H,15H2,1-2H3.
What are the key properties of 3,5-diacetyl-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidin-4-one?
3,5-diacetyl-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidin-4-one has a molecular weight of 428.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diacetyl-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidin-4-one is sourced from PubChem (CID 59917567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).