bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C34H45N3O4 — CID 11168962

About bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11168962) has the molecular formula C34H45N3O4 and a molecular weight of 559.75 g/mol. Its IUPAC name is bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 11168962
• Molecular Formula: C34H45N3O4
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.34
• IUPAC Name: bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCCCC2CCCC2)C(c2cnc(-c3ccccc3)[nH]2)C(C(=O)OCCCC2CCCC2)=C(C)N1
• InChI: InChI=1S/C34H45N3O4/c1-23-29(33(38)40-20-10-16-25-12-6-7-13-25)31(28-22-35-32(37-28)27-18-4-3-5-19-27)30(24(2)36-23)34(39)41-21-11-17-26-14-8-9-15-26/h3-5,18-19,22,25-26,31,36H,6-17,20-21H2,1-2H3,(H,35,37)
• InChIKey: LOQQKBKIFYFDQL-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 11168962) is bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCCC2CCCC2)C(c2cnc(-c3ccccc3)[nH]2)C(C(=O)OCCCC2CCCC2)=C(C)N1.

What is the InChIKey of bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is LOQQKBKIFYFDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O4/c1-23-29(33(38)40-20-10-16-25-12-6-7-13-25)31(28-22-35-32(37-28)27-18-4-3-5-19-27)30(24(2)36-23)34(39)41-21-11-17-26-14-8-9-15-26/h3-5,18-19,22,25-26,31,36H,6-17,20-21H2,1-2H3,(H,35,37).

What are the key properties of bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate?

bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 559.75 g/mol, XLogP of 7.34, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-cyclopentylpropyl) 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11168962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).