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

C38H41N3O4 — CID 18962976

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

1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-(4-benzhydrylidenepiperidin-1-yl)pentan-1-one (PubChem CID 18962976) has the molecular formula C38H41N3O4 and a molecular weight of 603.76 g/mol. Its IUPAC name is 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-(4-benzhydrylidenepiperidin-1-yl)pentan-1-one.

Molecular Properties

• Compound Name: 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-(4-benzhydrylidenepiperidin-1-yl)pentan-1-one
• PubChem CID: 18962976
• Molecular Formula: C38H41N3O4
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.31
• IUPAC Name: 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-(4-benzhydrylidenepiperidin-1-yl)pentan-1-one
• SMILES: CC(=O)C1=C(C)NC(C)=C(C(=O)CCCCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C38H41N3O4/c1-26-35(28(3)42)38(32-17-12-18-33(25-32)41(44)45)36(27(2)39-26)34(43)19-10-11-22-40-23-20-31(21-24-40)37(29-13-6-4-7-14-29)30-15-8-5-9-16-30/h4-9,12-18,25,38-39H,10-11,19-24H2,1-3H3
• InChIKey: NGBPDISZLOMAFO-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	7.76
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]-5-(4-benzhydrylidenepiperidin-1-yl)pentan-1-one?

The IUPAC name of 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-(4-benzhydrylidenepiperidin-1-yl)pentan-1-one (CID 18962976) is 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-(4-benzhydrylidenepiperidin-1-yl)pentan-1-one.

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

The canonical SMILES for 1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-(4-benzhydrylidenepiperidin-1-yl)pentan-1-one is CC(=O)C1=C(C)NC(C)=C(C(=O)CCCCN2CCC(=C(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]-5-(4-benzhydrylidenepiperidin-1-yl)pentan-1-one?

The InChIKey is NGBPDISZLOMAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O4/c1-26-35(28(3)42)38(32-17-12-18-33(25-32)41(44)45)36(27(2)39-26)34(43)19-10-11-22-40-23-20-31(21-24-40)37(29-13-6-4-7-14-29)30-15-8-5-9-16-30/h4-9,12-18,25,38-39H,10-11,19-24H2,1-3H3.

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

1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]-5-(4-benzhydrylidenepiperidin-1-yl)pentan-1-one has a molecular weight of 603.76 g/mol, XLogP of 7.76, 11 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]-5-(4-benzhydrylidenepiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 18962976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).