Nicardipine

C₂₆H₂₉N₃O₆ — CID 4474

About Nicardipine

Nicardipine (PubChem CID 4474) has the molecular formula C₂₆H₂₉N₃O₆ and a molecular weight of 479.53 g/mol. Its IUPAC name is 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: Nicardipine
• PubChem CID: 4474
• Molecular Formula: C₂₆H₂₉N₃O₆
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.21
• IUPAC Name: 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
• InChIKey: ZBBHBTPTTSWHBA-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	3.68
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 Nicardipine?

The IUPAC name of Nicardipine (CID 4474) is 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for Nicardipine?

The canonical SMILES for Nicardipine is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of Nicardipine?

The InChIKey is ZBBHBTPTTSWHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3.

What are the key properties of Nicardipine?

Nicardipine has a molecular weight of 479.53 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Nicardipine is sourced from PubChem (CID 4474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4474 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1909 — approved-drug record (CC BY-SA 4.0)

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