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

C37H40N4O3 — CID 10674896

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

methyl 4-(4-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 10674896) has the molecular formula C37H40N4O3 and a molecular weight of 588.75 g/mol. Its IUPAC name is methyl 4-(4-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 10674896
• Molecular Formula: C37H40N4O3
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.31
• IUPAC Name: methyl 4-(4-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C37H40N4O3/c1-26-32(34(29-17-15-28(25-38)16-18-29)33(27(2)40-26)36(43)44-3)35(42)39-21-10-22-41-23-19-37(20-24-41,30-11-6-4-7-12-30)31-13-8-5-9-14-31/h4-9,11-18,34,40H,10,19-24H2,1-3H3,(H,39,42)
• InChIKey: HVEQMUMABXKDTO-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-(4-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 10674896) is methyl 4-(4-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

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

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

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

The InChIKey is HVEQMUMABXKDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O3/c1-26-32(34(29-17-15-28(25-38)16-18-29)33(27(2)40-26)36(43)44-3)35(42)39-21-10-22-41-23-19-37(20-24-41,30-11-6-4-7-12-30)31-13-8-5-9-14-31/h4-9,11-18,34,40H,10,19-24H2,1-3H3,(H,39,42).

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

methyl 4-(4-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 588.75 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-cyanophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10674896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).