bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C31H32N4O6 — CID 25140142

About bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 25140142) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 25140142
• Molecular Formula: C31H32N4O6
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.23
• IUPAC Name: bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCCCc2ccncc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCCc2ccncc2)=C(C)N1
• InChI: InChI=1S/C31H32N4O6/c1-21-27(30(36)40-18-4-6-23-10-14-32-15-11-23)29(25-8-3-9-26(20-25)35(38)39)28(22(2)34-21)31(37)41-19-5-7-24-12-16-33-17-13-24/h3,8-17,20,29,34H,4-7,18-19H2,1-2H3
• InChIKey: PLJHCBYUJRXLGC-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 133.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 25140142) is bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCCc2ccncc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCCc2ccncc2)=C(C)N1.

What is the InChIKey of bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is PLJHCBYUJRXLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-21-27(30(36)40-18-4-6-23-10-14-32-15-11-23)29(25-8-3-9-26(20-25)35(38)39)28(22(2)34-21)31(37)41-19-5-7-24-12-16-33-17-13-24/h3,8-17,20,29,34H,4-7,18-19H2,1-2H3.

What are the key properties of bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 556.62 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 25140142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).