Nilvadipine

C₁₉H₁₉N₃O₆ — CID 4494

About Nilvadipine

Nilvadipine (PubChem CID 4494) has the molecular formula C₁₉H₁₉N₃O₆ and a molecular weight of 385.38 g/mol. Its IUPAC name is 3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: Nilvadipine
• PubChem CID: 4494
• Molecular Formula: C₁₉H₁₉N₃O₆
• Molecular Weight: 385.38 g/mol
• Exact Mass: 385.13
• IUPAC Name: 3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3
• InChIKey: FAIIFDPAEUKBEP-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 131.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.38
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 Nilvadipine?

The IUPAC name of Nilvadipine (CID 4494) is 3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for Nilvadipine?

The canonical SMILES for Nilvadipine is COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of Nilvadipine?

The InChIKey is FAIIFDPAEUKBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3.

What are the key properties of Nilvadipine?

Nilvadipine has a molecular weight of 385.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Nilvadipine is sourced from PubChem (CID 4494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4494 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1934 — approved-drug record (CC BY-SA 4.0)

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