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

C37H43N3O4 — CID 10841190

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

methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 10841190) has the molecular formula C37H43N3O4 and a molecular weight of 593.77 g/mol. Its IUPAC name is methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 10841190
• Molecular Formula: C37H43N3O4
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.33
• IUPAC Name: methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(OC)cc1
• InChI: InChI=1S/C37H43N3O4/c1-26-32(34(28-16-18-31(43-3)19-17-28)33(27(2)39-26)36(42)44-4)35(41)38-22-11-23-40-24-20-37(21-25-40,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-19,34,39H,11,20-25H2,1-4H3,(H,38,41)
• InChIKey: HDPWKYAOGUUHKO-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	5.69
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 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 10841190) is methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

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

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

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

The InChIKey is HDPWKYAOGUUHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O4/c1-26-32(34(28-16-18-31(43-3)19-17-28)33(27(2)39-26)36(42)44-4)35(41)38-22-11-23-40-24-20-37(21-25-40,29-12-7-5-8-13-29)30-14-9-6-10-15-30/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]-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?

methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 593.77 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10841190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).