Nisoldipine

C₂₀H₂₄N₂O₆ — CID 4499

About Nisoldipine

Nisoldipine (PubChem CID 4499) has the molecular formula C₂₀H₂₄N₂O₆ and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: Nisoldipine
• PubChem CID: 4499
• Molecular Formula: C₂₀H₂₄N₂O₆
• Molecular Weight: 388.42 g/mol
• Exact Mass: 388.16
• IUPAC Name: 3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3
• InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.42
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 Nisoldipine?

The IUPAC name of Nisoldipine (CID 4499) is 3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for Nisoldipine?

The canonical SMILES for Nisoldipine is COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-].

What is the InChIKey of Nisoldipine?

The InChIKey is VKQFCGNPDRICFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3.

What are the key properties of Nisoldipine?

Nisoldipine has a molecular weight of 388.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Nisoldipine is sourced from PubChem (CID 4499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4499 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1942 — approved-drug record (CC BY-SA 4.0)

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