methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate

C37H43N3O3 — CID 10627021

About methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate

methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 10627021) has the molecular formula C37H43N3O3 and a molecular weight of 577.77 g/mol. Its IUPAC name is methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 10627021
• Molecular Formula: C37H43N3O3
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.33
• IUPAC Name: methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C)cc1
• InChI: InChI=1S/C37H43N3O3/c1-26-16-18-29(19-17-26)34-32(27(2)39-28(3)33(34)36(42)43-4)35(41)38-22-11-23-40-24-20-37(21-25-40,30-12-7-5-8-13-30)31-14-9-6-10-15-31/h5-10,12-19,34,39H,11,20-25H2,1-4H3,(H,38,41)
• InChIKey: KIYGHDGSPYFSTP-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate (CID 10627021) is methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C)cc1.

What is the InChIKey of methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is KIYGHDGSPYFSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O3/c1-26-16-18-29(19-17-26)34-32(27(2)39-28(3)33(34)36(42)43-4)35(41)38-22-11-23-40-24-20-37(21-25-40,30-12-7-5-8-13-30)31-14-9-6-10-15-31/h5-10,12-19,34,39H,11,20-25H2,1-4H3,(H,38,41).

What are the key properties of methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate?

methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 577.77 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10627021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).