Nimodipine

C₂₁H₂₆N₂O₇ — CID 4497

About Nimodipine

Nimodipine (PubChem CID 4497) has the molecular formula C₂₁H₂₆N₂O₇ and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: Nimodipine
• PubChem CID: 4497
• Molecular Formula: C₂₁H₂₆N₂O₇
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.17
• IUPAC Name: 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3
• InChIKey: UIAGMCDKSXEBJQ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 Nimodipine?

The IUPAC name of Nimodipine (CID 4497) is 3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for Nimodipine?

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

What is the InChIKey of Nimodipine?

The InChIKey is UIAGMCDKSXEBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3.

What are the key properties of Nimodipine?

Nimodipine has a molecular weight of 418.45 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Nimodipine is sourced from PubChem (CID 4497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4497 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1937 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.