1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-6-(4,4-diphenylpiperidin-1-yl)hexan-1-one

C38H43N3O4 — CID 18962996

About 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-6-(4,4-diphenylpiperidin-1-yl)hexan-1-one

1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-6-(4,4-diphenylpiperidin-1-yl)hexan-1-one (PubChem CID 18962996) has the molecular formula C38H43N3O4 and a molecular weight of 605.78 g/mol. Its IUPAC name is 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-6-(4,4-diphenylpiperidin-1-yl)hexan-1-one.

Molecular Properties

• Compound Name: 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-6-(4,4-diphenylpiperidin-1-yl)hexan-1-one
• PubChem CID: 18962996
• Molecular Formula: C38H43N3O4
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.33
• IUPAC Name: 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-6-(4,4-diphenylpiperidin-1-yl)hexan-1-one
• SMILES: CC(=O)C1=C(C)NC(C)=C(C(=O)CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C38H43N3O4/c1-27-35(29(3)42)37(30-14-13-19-33(26-30)41(44)45)36(28(2)39-27)34(43)20-11-6-12-23-40-24-21-38(22-25-40,31-15-7-4-8-16-31)32-17-9-5-10-18-32/h4-5,7-10,13-19,26,37,39H,6,11-12,20-25H2,1-3H3
• InChIKey: VPDMSTUPMJHJBC-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	7.63
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-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-6-(4,4-diphenylpiperidin-1-yl)hexan-1-one?

The IUPAC name of 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-6-(4,4-diphenylpiperidin-1-yl)hexan-1-one (CID 18962996) is 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-6-(4,4-diphenylpiperidin-1-yl)hexan-1-one.

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

The canonical SMILES for 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-6-(4,4-diphenylpiperidin-1-yl)hexan-1-one is CC(=O)C1=C(C)NC(C)=C(C(=O)CCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-6-(4,4-diphenylpiperidin-1-yl)hexan-1-one?

The InChIKey is VPDMSTUPMJHJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O4/c1-27-35(29(3)42)37(30-14-13-19-33(26-30)41(44)45)36(28(2)39-27)34(43)20-11-6-12-23-40-24-21-38(22-25-40,31-15-7-4-8-16-31)32-17-9-5-10-18-32/h4-5,7-10,13-19,26,37,39H,6,11-12,20-25H2,1-3H3.

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

1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-6-(4,4-diphenylpiperidin-1-yl)hexan-1-one has a molecular weight of 605.78 g/mol, XLogP of 7.63, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-6-(4,4-diphenylpiperidin-1-yl)hexan-1-one is sourced from PubChem (CID 18962996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).