Nitrendipine

C₁₈H₂₀N₂O₆ — CID 4507

About Nitrendipine

Nitrendipine (PubChem CID 4507) has the molecular formula C₁₈H₂₀N₂O₆ and a molecular weight of 360.37 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: Nitrendipine
• PubChem CID: 4507
• Molecular Formula: C₁₈H₂₀N₂O₆
• Molecular Weight: 360.37 g/mol
• Exact Mass: 360.13
• IUPAC Name: 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
• InChIKey: PVHUJELLJLJGLN-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.37
LogP ≤ 5	2.57
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 Nitrendipine?

The IUPAC name of Nitrendipine (CID 4507) is 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for Nitrendipine?

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

What is the InChIKey of Nitrendipine?

The InChIKey is PVHUJELLJLJGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3.

What are the key properties of Nitrendipine?

Nitrendipine has a molecular weight of 360.37 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Nitrendipine is sourced from PubChem (CID 4507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4507 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1947 — approved-drug record (CC BY-SA 4.0)

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