dimethyl (2S,6R)-1-benzyl-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate

C26H25N3O5 — CID 24774445

IUPACdimethyl (2S,6R)-1-benzyl-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(Cc2ccccc2)[C@@H]1c1ccccn1
InChIInChI=1S/C26H25N3O5/c1-33-25(31)20-22(18-12-6-8-14-27-18)29(16-17-10-4-3-5-11-17)23(19-13-7-9-15-28-19)21(24(20)30)26(32)34-2/h3-15,20-23H,16H2,1-2H3/t20?,21?,22-,23+
InChIKeyQPNUFISNMPNHKP-MYNGYRLFSA-N
MW459.50 g/mol
LogP2.92
Rot. Bonds6

About dimethyl (2S,6R)-1-benzyl-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate

dimethyl (2S,6R)-1-benzyl-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate (PubChem CID 24774445) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is dimethyl (2S,6R)-1-benzyl-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,6R)-1-benzyl-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
PubChem CID24774445
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Namedimethyl (2S,6R)-1-benzyl-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(Cc2ccccc2)[C@@H]1c1ccccn1
InChIInChI=1S/C26H25N3O5/c1-33-25(31)20-22(18-12-6-8-14-27-18)29(16-17-10-4-3-5-11-17)23(19-13-7-9-15-28-19)21(24(20)30)26(32)34-2/h3-15,20-23H,16H2,1-2H3/t20?,21?,22-,23+
InChIKeyQPNUFISNMPNHKP-MYNGYRLFSA-N
XLogP2.92
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-1-benzyl-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate?
The IUPAC name of dimethyl (2S,6R)-1-benzyl-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate (CID 24774445) is dimethyl (2S,6R)-1-benzyl-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (2S,6R)-1-benzyl-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate?
The canonical SMILES for dimethyl (2S,6R)-1-benzyl-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate is COC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(Cc2ccccc2)[C@@H]1c1ccccn1.
What is the InChIKey of dimethyl (2S,6R)-1-benzyl-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate?
The InChIKey is QPNUFISNMPNHKP-MYNGYRLFSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-33-25(31)20-22(18-12-6-8-14-27-18)29(16-17-10-4-3-5-11-17)23(19-13-7-9-15-28-19)21(24(20)30)26(32)34-2/h3-15,20-23H,16H2,1-2H3/t20?,21?,22-,23+.
What are the key properties of dimethyl (2S,6R)-1-benzyl-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate?
dimethyl (2S,6R)-1-benzyl-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate has a molecular weight of 459.50 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,6R)-1-benzyl-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate is sourced from PubChem (CID 24774445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).