5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2-O-methyl pyridine-2,5-dicarboxylate;hydrochloride

C28H31ClN2O4 — CID 67631032

IUPAC5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2-O-methyl pyridine-2,5-dicarboxylate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)cn1.Cl
InChIInChI=1S/C28H30N2O4.ClH/c1-33-27(32)25-14-13-22(21-29-25)26(31)34-20-8-17-30-18-15-28(16-19-30,23-9-4-2-5-10-23)24-11-6-3-7-12-24;/h2-7,9-14,21H,8,15-20H2,1H3;1H
InChIKeySCYBFFIKTUZNCY-UHFFFAOYSA-N
MW495.02 g/mol
LogP4.92
Rot. Bonds8

About 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2-O-methyl pyridine-2,5-dicarboxylate;hydrochloride

5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2-O-methyl pyridine-2,5-dicarboxylate;hydrochloride (PubChem CID 67631032) has the molecular formula C28H31ClN2O4 and a molecular weight of 495.02 g/mol. Its IUPAC name is 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2-O-methyl pyridine-2,5-dicarboxylate;hydrochloride.

Molecular Properties

Compound Name5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2-O-methyl pyridine-2,5-dicarboxylate;hydrochloride
PubChem CID67631032
Molecular FormulaC28H31ClN2O4
Molecular Weight495.02 g/mol
Exact Mass494.20
IUPAC Name5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2-O-methyl pyridine-2,5-dicarboxylate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)cn1.Cl
InChIInChI=1S/C28H30N2O4.ClH/c1-33-27(32)25-14-13-22(21-29-25)26(31)34-20-8-17-30-18-15-28(16-19-30,23-9-4-2-5-10-23)24-11-6-3-7-12-24;/h2-7,9-14,21H,8,15-20H2,1H3;1H
InChIKeySCYBFFIKTUZNCY-UHFFFAOYSA-N
XLogP4.92
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2-O-methyl pyridine-2,5-dicarboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2-O-methyl pyridine-2,5-dicarboxylate;hydrochloride?
The IUPAC name of 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2-O-methyl pyridine-2,5-dicarboxylate;hydrochloride (CID 67631032) is 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2-O-methyl pyridine-2,5-dicarboxylate;hydrochloride.
What is the SMILES notation for 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2-O-methyl pyridine-2,5-dicarboxylate;hydrochloride?
The canonical SMILES for 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2-O-methyl pyridine-2,5-dicarboxylate;hydrochloride is COC(=O)c1ccc(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)cn1.Cl.
What is the InChIKey of 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2-O-methyl pyridine-2,5-dicarboxylate;hydrochloride?
The InChIKey is SCYBFFIKTUZNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4.ClH/c1-33-27(32)25-14-13-22(21-29-25)26(31)34-20-8-17-30-18-15-28(16-19-30,23-9-4-2-5-10-23)24-11-6-3-7-12-24;/h2-7,9-14,21H,8,15-20H2,1H3;1H.
What are the key properties of 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2-O-methyl pyridine-2,5-dicarboxylate;hydrochloride?
5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2-O-methyl pyridine-2,5-dicarboxylate;hydrochloride has a molecular weight of 495.02 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2-O-methyl pyridine-2,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 67631032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).