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

C36H39Cl2N3O3 — CID 10651654

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

methyl 4-(3,4-dichlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 10651654) has the molecular formula C36H39Cl2N3O3 and a molecular weight of 632.63 g/mol. Its IUPAC name is methyl 4-(3,4-dichlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-dichlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 10651654
• Molecular Formula: C36H39Cl2N3O3
• Molecular Weight: 632.63 g/mol
• Exact Mass: 631.24
• IUPAC Name: methyl 4-(3,4-dichlorophenyl)-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(Cl)c(Cl)c1
• InChI: InChI=1S/C36H39Cl2N3O3/c1-24-31(33(26-15-16-29(37)30(38)23-26)32(25(2)40-24)35(43)44-3)34(42)39-19-10-20-41-21-17-36(18-22-41,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-16,23,33,40H,10,17-22H2,1-3H3,(H,39,42)
• InChIKey: BGJXZMTXHJZKQW-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.63
LogP ≤ 5	6.99
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 4-(3,4-dichlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of methyl 4-(3,4-dichlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 10651654) is methyl 4-(3,4-dichlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

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

The canonical SMILES for methyl 4-(3,4-dichlorophenyl)-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(Cl)c(Cl)c1.

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

The InChIKey is BGJXZMTXHJZKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2N3O3/c1-24-31(33(26-15-16-29(37)30(38)23-26)32(25(2)40-24)35(43)44-3)34(42)39-19-10-20-41-21-17-36(18-22-41,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-16,23,33,40H,10,17-22H2,1-3H3,(H,39,42).

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

methyl 4-(3,4-dichlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 632.63 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-dichlorophenyl)-5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10651654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).