diethyl 1-methyl-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate;hydrochloride

C24H28ClNO5 — CID 18527349

IUPACdiethyl 1-methyl-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate;hydrochloride
SMILESCCOC(=O)C1C(=O)C(C(=O)OCC)C(c2ccccc2)N(C)C1c1ccccc1.Cl
InChIInChI=1S/C24H27NO5.ClH/c1-4-29-23(27)18-20(16-12-8-6-9-13-16)25(3)21(17-14-10-7-11-15-17)19(22(18)26)24(28)30-5-2;/h6-15,18-21H,4-5H2,1-3H3;1H
InChIKeyQHXFSXCZYXQOSM-UHFFFAOYSA-N
MW445.94 g/mol
LogP3.76
Rot. Bonds6

About diethyl 1-methyl-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate;hydrochloride

diethyl 1-methyl-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate;hydrochloride (PubChem CID 18527349) has the molecular formula C24H28ClNO5 and a molecular weight of 445.94 g/mol. Its IUPAC name is diethyl 1-methyl-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namediethyl 1-methyl-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate;hydrochloride
PubChem CID18527349
Molecular FormulaC24H28ClNO5
Molecular Weight445.94 g/mol
Exact Mass445.17
IUPAC Namediethyl 1-methyl-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate;hydrochloride
SMILESCCOC(=O)C1C(=O)C(C(=O)OCC)C(c2ccccc2)N(C)C1c1ccccc1.Cl
InChIInChI=1S/C24H27NO5.ClH/c1-4-29-23(27)18-20(16-12-8-6-9-13-16)25(3)21(17-14-10-7-11-15-17)19(22(18)26)24(28)30-5-2;/h6-15,18-21H,4-5H2,1-3H3;1H
InChIKeyQHXFSXCZYXQOSM-UHFFFAOYSA-N
XLogP3.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.94
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 diethyl 1-methyl-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate;hydrochloride?
The IUPAC name of diethyl 1-methyl-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate;hydrochloride (CID 18527349) is diethyl 1-methyl-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate;hydrochloride.
What is the SMILES notation for diethyl 1-methyl-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate;hydrochloride?
The canonical SMILES for diethyl 1-methyl-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate;hydrochloride is CCOC(=O)C1C(=O)C(C(=O)OCC)C(c2ccccc2)N(C)C1c1ccccc1.Cl.
What is the InChIKey of diethyl 1-methyl-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate;hydrochloride?
The InChIKey is QHXFSXCZYXQOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5.ClH/c1-4-29-23(27)18-20(16-12-8-6-9-13-16)25(3)21(17-14-10-7-11-15-17)19(22(18)26)24(28)30-5-2;/h6-15,18-21H,4-5H2,1-3H3;1H.
What are the key properties of diethyl 1-methyl-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate;hydrochloride?
diethyl 1-methyl-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate;hydrochloride has a molecular weight of 445.94 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-methyl-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 18527349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).