5-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 3-O-(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate

C42H54N4O4 — CID 10032484

About 5-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 3-O-(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 3-O-(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10032484) has the molecular formula C42H54N4O4 and a molecular weight of 678.92 g/mol. Its IUPAC name is 5-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 3-O-(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 3-O-(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 10032484
• Molecular Formula: C42H54N4O4
• Molecular Weight: 678.92 g/mol
• Exact Mass: 678.41
• IUPAC Name: 5-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 3-O-(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCCCCC1C(C(=O)OCCCc2ccccn2)=C(C)NC(C)=C1C(=O)OCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C42H54N4O4/c1-4-5-8-23-37-38(41(47)49-30-15-22-36-21-13-14-24-43-36)32(2)44-33(3)39(37)42(48)50-31-16-25-45-26-28-46(29-27-45)40(34-17-9-6-10-18-34)35-19-11-7-12-20-35/h6-7,9-14,17-21,24,37,40,44H,4-5,8,15-16,22-23,25-31H2,1-3H3
• InChIKey: BDMCJTYKZWUJAB-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.92
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 3-O-(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 3-O-(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10032484) is 5-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 3-O-(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 3-O-(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 3-O-(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCCCC1C(C(=O)OCCCc2ccccn2)=C(C)NC(C)=C1C(=O)OCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of 5-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 3-O-(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is BDMCJTYKZWUJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N4O4/c1-4-5-8-23-37-38(41(47)49-30-15-22-36-21-13-14-24-43-36)32(2)44-33(3)39(37)42(48)50-31-16-25-45-26-28-46(29-27-45)40(34-17-9-6-10-18-34)35-19-11-7-12-20-35/h6-7,9-14,17-21,24,37,40,44H,4-5,8,15-16,22-23,25-31H2,1-3H3.

What are the key properties of 5-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 3-O-(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 3-O-(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 678.92 g/mol, XLogP of 7.25, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 3-O-(3-pyridin-2-ylpropyl) 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10032484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).