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

C29H28N4O6 — CID 23584963

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

bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 23584963) has the molecular formula C29H28N4O6 and a molecular weight of 528.57 g/mol. Its IUPAC name is bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 23584963
• Molecular Formula: C29H28N4O6
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.20
• IUPAC Name: bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCCc2ccccn2)C(c2ccccc2[N+](=O)[O-])C(C(=O)OCCc2ccccn2)=C(C)N1
• InChI: InChI=1S/C29H28N4O6/c1-19-25(28(34)38-17-13-21-9-5-7-15-30-21)27(23-11-3-4-12-24(23)33(36)37)26(20(2)32-19)29(35)39-18-14-22-10-6-8-16-31-22/h3-12,15-16,27,32H,13-14,17-18H2,1-2H3
• InChIKey: OBQHALWPPVUBQV-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 133.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 23584963) is bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCc2ccccn2)C(c2ccccc2[N+](=O)[O-])C(C(=O)OCCc2ccccn2)=C(C)N1.

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

The InChIKey is OBQHALWPPVUBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6/c1-19-25(28(34)38-17-13-21-9-5-7-15-30-21)27(23-11-3-4-12-24(23)33(36)37)26(20(2)32-19)29(35)39-18-14-22-10-6-8-16-31-22/h3-12,15-16,27,32H,13-14,17-18H2,1-2H3.

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

bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 528.57 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-pyridin-2-ylethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 23584963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).