5-O-[[5-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]cyclohexa-2,4-dien-1-yl]methyl] 3-O-methyl 2,6-dimethylpyridine-3,5-dicarboxylate

C33H42N4O6 — CID 139708181

About 5-O-[[5-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]cyclohexa-2,4-dien-1-yl]methyl] 3-O-methyl 2,6-dimethylpyridine-3,5-dicarboxylate

5-O-[[5-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]cyclohexa-2,4-dien-1-yl]methyl] 3-O-methyl 2,6-dimethylpyridine-3,5-dicarboxylate (PubChem CID 139708181) has the molecular formula C33H42N4O6 and a molecular weight of 590.72 g/mol. Its IUPAC name is 5-O-[[5-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]cyclohexa-2,4-dien-1-yl]methyl] 3-O-methyl 2,6-dimethylpyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[[5-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]cyclohexa-2,4-dien-1-yl]methyl] 3-O-methyl 2,6-dimethylpyridine-3,5-dicarboxylate
• PubChem CID: 139708181
• Molecular Formula: C33H42N4O6
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.31
• IUPAC Name: 5-O-[[5-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]cyclohexa-2,4-dien-1-yl]methyl] 3-O-methyl 2,6-dimethylpyridine-3,5-dicarboxylate
• SMILES: COC(=O)c1cc(C(=O)OCC2C=CC=C(NC(=O)NCCCN3CCC(c4cccc(OC)c4)CC3)C2)c(C)nc1C
• InChI: InChI=1S/C33H42N4O6/c1-22-29(31(38)42-4)20-30(23(2)35-22)32(39)43-21-24-8-5-10-27(18-24)36-33(40)34-14-7-15-37-16-12-25(13-17-37)26-9-6-11-28(19-26)41-3/h5-6,8-11,19-20,24-25H,7,12-18,21H2,1-4H3,(H2,34,36,40)
• InChIKey: UEQLWMORSDOLMD-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
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-[[5-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]cyclohexa-2,4-dien-1-yl]methyl] 3-O-methyl 2,6-dimethylpyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[[5-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]cyclohexa-2,4-dien-1-yl]methyl] 3-O-methyl 2,6-dimethylpyridine-3,5-dicarboxylate (CID 139708181) is 5-O-[[5-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]cyclohexa-2,4-dien-1-yl]methyl] 3-O-methyl 2,6-dimethylpyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[[5-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]cyclohexa-2,4-dien-1-yl]methyl] 3-O-methyl 2,6-dimethylpyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[[5-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]cyclohexa-2,4-dien-1-yl]methyl] 3-O-methyl 2,6-dimethylpyridine-3,5-dicarboxylate is COC(=O)c1cc(C(=O)OCC2C=CC=C(NC(=O)NCCCN3CCC(c4cccc(OC)c4)CC3)C2)c(C)nc1C.

What is the InChIKey of 5-O-[[5-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]cyclohexa-2,4-dien-1-yl]methyl] 3-O-methyl 2,6-dimethylpyridine-3,5-dicarboxylate?

The InChIKey is UEQLWMORSDOLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O6/c1-22-29(31(38)42-4)20-30(23(2)35-22)32(39)43-21-24-8-5-10-27(18-24)36-33(40)34-14-7-15-37-16-12-25(13-17-37)26-9-6-11-28(19-26)41-3/h5-6,8-11,19-20,24-25H,7,12-18,21H2,1-4H3,(H2,34,36,40).

What are the key properties of 5-O-[[5-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]cyclohexa-2,4-dien-1-yl]methyl] 3-O-methyl 2,6-dimethylpyridine-3,5-dicarboxylate?

5-O-[[5-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]cyclohexa-2,4-dien-1-yl]methyl] 3-O-methyl 2,6-dimethylpyridine-3,5-dicarboxylate has a molecular weight of 590.72 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[[5-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]cyclohexa-2,4-dien-1-yl]methyl] 3-O-methyl 2,6-dimethylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 139708181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).