methyl 4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3-carboxylate

C20H21N3O3 — CID 162652118

IUPACmethyl 4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3-carboxylate
SMILESC=CCN1C(c2ccccn2)CC(=O)C(C(=O)OC)C1c1ccccn1
InChIInChI=1S/C20H21N3O3/c1-3-12-23-16(14-8-4-6-10-21-14)13-17(24)18(20(25)26-2)19(23)15-9-5-7-11-22-15/h3-11,16,18-19H,1,12-13H2,2H3
InChIKeyMCNBFYVJHFEZMK-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.51
Rot. Bonds5

About methyl 4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3-carboxylate

methyl 4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3-carboxylate (PubChem CID 162652118) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3-carboxylate
PubChem CID162652118
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namemethyl 4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3-carboxylate
SMILESC=CCN1C(c2ccccn2)CC(=O)C(C(=O)OC)C1c1ccccn1
InChIInChI=1S/C20H21N3O3/c1-3-12-23-16(14-8-4-6-10-21-14)13-17(24)18(20(25)26-2)19(23)15-9-5-7-11-22-15/h3-11,16,18-19H,1,12-13H2,2H3
InChIKeyMCNBFYVJHFEZMK-UHFFFAOYSA-N
XLogP2.51
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3-carboxylate?
The IUPAC name of methyl 4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3-carboxylate (CID 162652118) is methyl 4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3-carboxylate?
The canonical SMILES for methyl 4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3-carboxylate is C=CCN1C(c2ccccn2)CC(=O)C(C(=O)OC)C1c1ccccn1.
What is the InChIKey of methyl 4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3-carboxylate?
The InChIKey is MCNBFYVJHFEZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-3-12-23-16(14-8-4-6-10-21-14)13-17(24)18(20(25)26-2)19(23)15-9-5-7-11-22-15/h3-11,16,18-19H,1,12-13H2,2H3.
What are the key properties of methyl 4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3-carboxylate?
methyl 4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-1-prop-2-enyl-2,6-dipyridin-2-ylpiperidine-3-carboxylate is sourced from PubChem (CID 162652118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).