Cilnidipine

C₂₇H₂₈N₂O₇ — CID 5282138

About Cilnidipine

Cilnidipine (PubChem CID 5282138) has the molecular formula C₂₇H₂₈N₂O₇ and a molecular weight of 492.53 g/mol. Its IUPAC name is 3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: Cilnidipine
• PubChem CID: 5282138
• Molecular Formula: C₂₇H₂₈N₂O₇
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.19
• IUPAC Name: 3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 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/c2ccccc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+
• InChIKey: KJEBULYHNRNJTE-DHZHZOJOSA-N
• XLogP: 4.28
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	4.28
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 Cilnidipine?

The IUPAC name of Cilnidipine (CID 5282138) is 3-O-(2-methoxyethyl) 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for Cilnidipine?

The canonical SMILES for Cilnidipine is COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of Cilnidipine?

The InChIKey is KJEBULYHNRNJTE-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+.

What are the key properties of Cilnidipine?

Cilnidipine has a molecular weight of 492.53 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Cilnidipine is sourced from PubChem (CID 5282138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5282138 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 642 — approved-drug record (CC BY-SA 4.0)

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