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

C37H42ClN3O3 — CID 21354753

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

methyl 4-(4-chlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-ethyl-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 21354753) has the molecular formula C37H42ClN3O3 and a molecular weight of 612.21 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-ethyl-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-ethyl-2-methyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 21354753
• Molecular Formula: C37H42ClN3O3
• Molecular Weight: 612.21 g/mol
• Exact Mass: 611.29
• IUPAC Name: methyl 4-(4-chlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-ethyl-2-methyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N1
• InChI: InChI=1S/C37H42ClN3O3/c1-4-31-34(33(27-16-18-30(38)19-17-27)32(26(2)40-31)36(43)44-3)35(42)39-22-11-23-41-24-20-37(21-25-41,28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-10,12-19,33,40H,4,11,20-25H2,1-3H3,(H,39,42)
• InChIKey: OXPPFZXNFRLWNY-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.21
LogP ≤ 5	6.73
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 4-(4-chlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-ethyl-2-methyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of methyl 4-(4-chlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-ethyl-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 21354753) is methyl 4-(4-chlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-ethyl-2-methyl-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for methyl 4-(4-chlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-ethyl-2-methyl-1,4-dihydropyridine-3-carboxylate is CCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc(Cl)cc2)C(C(=O)OC)=C(C)N1.

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

The InChIKey is OXPPFZXNFRLWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN3O3/c1-4-31-34(33(27-16-18-30(38)19-17-27)32(26(2)40-31)36(43)44-3)35(42)39-22-11-23-41-24-20-37(21-25-41,28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-10,12-19,33,40H,4,11,20-25H2,1-3H3,(H,39,42).

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

methyl 4-(4-chlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-ethyl-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 612.21 g/mol, XLogP of 6.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-chlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-6-ethyl-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 21354753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).