5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C37H39N3O4 — CID 88523477

About 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88523477) has the molecular formula C37H39N3O4 and a molecular weight of 589.74 g/mol. Its IUPAC name is 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 88523477
• Molecular Formula: C37H39N3O4
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.29
• IUPAC Name: 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: C#Cc1ccccc1C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC(C)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C37H39N3O4/c1-6-28-15-13-14-20-31(28)34-32(36(41)43-5)25(2)38-26(3)33(34)37(42)44-27(4)39-21-23-40(24-22-39)35(29-16-9-7-10-17-29)30-18-11-8-12-19-30/h1,7-20,27,34-35,38H,21-24H2,2-5H3
• InChIKey: BGMCZPFZEYOQJT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 88523477) is 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C#Cc1ccccc1C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC(C)N1CCN(C(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is BGMCZPFZEYOQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O4/c1-6-28-15-13-14-20-31(28)34-32(36(41)43-5)25(2)38-26(3)33(34)37(42)44-27(4)39-21-23-40(24-22-39)35(29-16-9-7-10-17-29)30-18-11-8-12-19-30/h1,7-20,27,34-35,38H,21-24H2,2-5H3.

What are the key properties of 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 589.74 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[1-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 4-(2-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88523477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).