Manidipine

C₃₅H₃₈N₄O₆ — CID 4008

About Manidipine

Manidipine (PubChem CID 4008) has the molecular formula C₃₅H₃₈N₄O₆ and a molecular weight of 610.71 g/mol. Its IUPAC name is 5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: Manidipine
• PubChem CID: 4008
• Molecular Formula: C₃₅H₃₈N₄O₆
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.28
• IUPAC Name: 5-O-[2-(4-benzhydrylpiperazin-1-yl)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)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3
• InChIKey: ANEBWFXPVPTEET-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 114.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 Manidipine?

The IUPAC name of Manidipine (CID 4008) is 5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for Manidipine?

The canonical SMILES for Manidipine is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of Manidipine?

The InChIKey is ANEBWFXPVPTEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3.

What are the key properties of Manidipine?

Manidipine has a molecular weight of 610.71 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Manidipine is sourced from PubChem (CID 4008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4008 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1631 — approved-drug record (CC BY-SA 4.0)

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