5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

About 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19017583) has the molecular formula C38H41N3O4 and a molecular weight of 603.76 g/mol. Its IUPAC name is 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name	5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID	19017583
Molecular Formula	C38H41N3O4
Molecular Weight	603.76 g/mol
Exact Mass	603.31
IUPAC Name	5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccccc1C#N
InChI	InChI=1S/C38H41N3O4/c1-4-44-36(42)33-27(2)40-28(3)34(35(33)32-19-12-11-14-29(32)26-39)37(43)45-25-13-22-41-23-20-38(21-24-41,30-15-7-5-8-16-30)31-17-9-6-10-18-31/h5-12,14-19,35,40H,4,13,20-25H2,1-3H3
InChIKey	MUNLRXYIRAJWRX-UHFFFAOYSA-N
XLogP	6.37
TPSA	91.66 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 19017583) is 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccccc1C#N.

What is the InChIKey of 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is MUNLRXYIRAJWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O4/c1-4-44-36(42)33-27(2)40-28(3)34(35(33)32-19-12-11-14-29(32)26-39)37(43)45-25-13-22-41-23-20-38(21-24-41,30-15-7-5-8-16-30)31-17-9-6-10-18-31/h5-12,14-19,35,40H,4,13,20-25H2,1-3H3.

What are the key properties of 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 603.76 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19017583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).