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

C39H43N3O4 — CID 54560054

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

5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54560054) has the molecular formula C39H43N3O4 and a molecular weight of 617.79 g/mol. Its IUPAC name is 5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54560054
• Molecular Formula: C39H43N3O4
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.33
• IUPAC Name: 5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: C#Cc1cccc(C2C(C(=O)OC(C)N3CCN(C(c4ccc(C)cc4)c4ccc(C)cc4)CC3)=C(C)N=C(C)C2C(=O)OC)c1
• InChI: InChI=1S/C39H43N3O4/c1-8-30-10-9-11-33(24-30)36-34(38(43)45-7)27(4)40-28(5)35(36)39(44)46-29(6)41-20-22-42(23-21-41)37(31-16-12-25(2)13-17-31)32-18-14-26(3)15-19-32/h1,9-19,24,29,34,36-37H,20-23H2,2-7H3
• InChIKey: ZPXGVCHULGRNII-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 71.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
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-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54560054) is 5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is C#Cc1cccc(C2C(C(=O)OC(C)N3CCN(C(c4ccc(C)cc4)c4ccc(C)cc4)CC3)=C(C)N=C(C)C2C(=O)OC)c1.

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

The InChIKey is ZPXGVCHULGRNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O4/c1-8-30-10-9-11-33(24-30)36-34(38(43)45-7)27(4)40-28(5)35(36)39(44)46-29(6)41-20-22-42(23-21-41)37(31-16-12-25(2)13-17-31)32-18-14-26(3)15-19-32/h1,9-19,24,29,34,36-37H,20-23H2,2-7H3.

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

5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 617.79 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]ethyl] 3-O-methyl 4-(3-ethynylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54560054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).