1-[5-acetyl-6-[6-(4,4-diphenylpiperidin-1-yl)hexyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]ethanone

C39H45N3O4 — CID 18962948

About 1-[5-acetyl-6-[6-(4,4-diphenylpiperidin-1-yl)hexyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]ethanone

1-[5-acetyl-6-[6-(4,4-diphenylpiperidin-1-yl)hexyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]ethanone (PubChem CID 18962948) has the molecular formula C39H45N3O4 and a molecular weight of 619.81 g/mol. Its IUPAC name is 1-[5-acetyl-6-[6-(4,4-diphenylpiperidin-1-yl)hexyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-acetyl-6-[6-(4,4-diphenylpiperidin-1-yl)hexyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]ethanone
• PubChem CID: 18962948
• Molecular Formula: C39H45N3O4
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.34
• IUPAC Name: 1-[5-acetyl-6-[6-(4,4-diphenylpiperidin-1-yl)hexyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]ethanone
• SMILES: CC(=O)C1=C(C)NC(CCCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C(C)=O)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C39H45N3O4/c1-28-36(29(2)43)38(31-15-14-20-34(27-31)42(45)46)37(30(3)44)35(40-28)21-12-4-5-13-24-41-25-22-39(23-26-41,32-16-8-6-9-17-32)33-18-10-7-11-19-33/h6-11,14-20,27,38,40H,4-5,12-13,21-26H2,1-3H3
• InChIKey: ILFVJEAZNMRUAU-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-acetyl-6-[6-(4,4-diphenylpiperidin-1-yl)hexyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]ethanone?

The IUPAC name of 1-[5-acetyl-6-[6-(4,4-diphenylpiperidin-1-yl)hexyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]ethanone (CID 18962948) is 1-[5-acetyl-6-[6-(4,4-diphenylpiperidin-1-yl)hexyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]ethanone.

What is the SMILES notation for 1-[5-acetyl-6-[6-(4,4-diphenylpiperidin-1-yl)hexyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]ethanone?

The canonical SMILES for 1-[5-acetyl-6-[6-(4,4-diphenylpiperidin-1-yl)hexyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]ethanone is CC(=O)C1=C(C)NC(CCCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C(C)=O)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 1-[5-acetyl-6-[6-(4,4-diphenylpiperidin-1-yl)hexyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]ethanone?

The InChIKey is ILFVJEAZNMRUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O4/c1-28-36(29(2)43)38(31-15-14-20-34(27-31)42(45)46)37(30(3)44)35(40-28)21-12-4-5-13-24-41-25-22-39(23-26-41,32-16-8-6-9-17-32)33-18-10-7-11-19-33/h6-11,14-20,27,38,40H,4-5,12-13,21-26H2,1-3H3.

What are the key properties of 1-[5-acetyl-6-[6-(4,4-diphenylpiperidin-1-yl)hexyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]ethanone?

1-[5-acetyl-6-[6-(4,4-diphenylpiperidin-1-yl)hexyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]ethanone has a molecular weight of 619.81 g/mol, XLogP of 8.02, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-acetyl-6-[6-(4,4-diphenylpiperidin-1-yl)hexyl]-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]ethanone is sourced from PubChem (CID 18962948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).