3-O-methyl 5-O-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl] 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate

C38H53N3O6 — CID 10416784

About 3-O-methyl 5-O-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl] 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate

3-O-methyl 5-O-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl] 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 10416784) has the molecular formula C38H53N3O6 and a molecular weight of 647.86 g/mol. Its IUPAC name is 3-O-methyl 5-O-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl] 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-methyl 5-O-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl] 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate
• PubChem CID: 10416784
• Molecular Formula: C38H53N3O6
• Molecular Weight: 647.86 g/mol
• Exact Mass: 647.39
• IUPAC Name: 3-O-methyl 5-O-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl] 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)N(CCCc2ccccc2)C(C)=C(C(=O)OCCCN2CCN(CC(C)C)CC2)C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C38H53N3O6/c1-27(2)26-40-22-20-39(21-23-40)18-12-24-47-38(43)35-29(4)41(19-11-15-30-13-9-8-10-14-30)28(3)34(37(42)46-7)36(35)31-16-17-32(44-5)33(25-31)45-6/h8-10,13-14,16-17,25,27,36H,11-12,15,18-24,26H2,1-7H3
• InChIKey: ZNBOUKBRPVIHIF-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 80.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.86
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl] 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-methyl 5-O-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl] 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate (CID 10416784) is 3-O-methyl 5-O-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl] 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-methyl 5-O-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl] 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-methyl 5-O-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl] 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N(CCCc2ccccc2)C(C)=C(C(=O)OCCCN2CCN(CC(C)C)CC2)C1c1ccc(OC)c(OC)c1.

What is the InChIKey of 3-O-methyl 5-O-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl] 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate?

The InChIKey is ZNBOUKBRPVIHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N3O6/c1-27(2)26-40-22-20-39(21-23-40)18-12-24-47-38(43)35-29(4)41(19-11-15-30-13-9-8-10-14-30)28(3)34(37(42)46-7)36(35)31-16-17-32(44-5)33(25-31)45-6/h8-10,13-14,16-17,25,27,36H,11-12,15,18-24,26H2,1-7H3.

What are the key properties of 3-O-methyl 5-O-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl] 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate?

3-O-methyl 5-O-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl] 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 647.86 g/mol, XLogP of 5.66, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-methyl 5-O-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl] 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 10416784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).