dimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate

C25H24N4O5 — CID 24773365

IUPACdimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(Cc2ccccn2)[C@@H]1c1ccccn1
InChIInChI=1S/C25H24N4O5/c1-33-24(31)19-21(17-10-4-7-13-27-17)29(15-16-9-3-6-12-26-16)22(18-11-5-8-14-28-18)20(23(19)30)25(32)34-2/h3-14,19-22H,15H2,1-2H3/t19?,20?,21-,22+
InChIKeyLSXZEGDSRUFERY-JQBYJRRVSA-N
MW460.49 g/mol
LogP2.32
Rot. Bonds6

About dimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate

dimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate (PubChem CID 24773365) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is dimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate
PubChem CID24773365
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Namedimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(Cc2ccccn2)[C@@H]1c1ccccn1
InChIInChI=1S/C25H24N4O5/c1-33-24(31)19-21(17-10-4-7-13-27-17)29(15-16-9-3-6-12-26-16)22(18-11-5-8-14-28-18)20(23(19)30)25(32)34-2/h3-14,19-22H,15H2,1-2H3/t19?,20?,21-,22+
InChIKeyLSXZEGDSRUFERY-JQBYJRRVSA-N
XLogP2.32
TPSA111.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 dimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate?
The IUPAC name of dimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate (CID 24773365) is dimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate?
The canonical SMILES for dimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate is COC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(Cc2ccccn2)[C@@H]1c1ccccn1.
What is the InChIKey of dimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate?
The InChIKey is LSXZEGDSRUFERY-JQBYJRRVSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-33-24(31)19-21(17-10-4-7-13-27-17)29(15-16-9-3-6-12-26-16)22(18-11-5-8-14-28-18)20(23(19)30)25(32)34-2/h3-14,19-22H,15H2,1-2H3/t19?,20?,21-,22+.
What are the key properties of dimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate?
dimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate has a molecular weight of 460.49 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate is sourced from PubChem (CID 24773365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).