3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide

C64H90N12O8 — CID 56833379

About 3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide

3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide (PubChem CID 56833379) has the molecular formula C64H90N12O8 and a molecular weight of 1155.50 g/mol. Its IUPAC name is 3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
• PubChem CID: 56833379
• Molecular Formula: C64H90N12O8
• Molecular Weight: 1155.50 g/mol
• Exact Mass: 1154.70
• IUPAC Name: 3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
• SMILES: COc1cc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
• InChI: InChI=1S/C64H90N12O8/c1-79-57-25-11-9-23-55(57)73-41-37-71(38-42-73)33-17-13-31-65-63(77)51-27-29-59(61(47-51)81-3)83-45-19-21-53-49-75(69-67-53)35-15-7-5-6-8-16-36-76-50-54(68-70-76)22-20-46-84-60-30-28-52(48-62(60)82-4)64(78)66-32-14-18-34-72-39-43-74(44-40-72)56-24-10-12-26-58(56)80-2/h9-12,23-30,47-50H,5-8,13-22,31-46H2,1-4H3,(H,65,77)(H,66,78)
• InChIKey: HOZYTVYXSUBCBF-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 187.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.50
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide?

The IUPAC name of 3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide (CID 56833379) is 3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide.

What is the SMILES notation for 3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide?

The canonical SMILES for 3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide is COc1cc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1.

What is the InChIKey of 3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide?

The InChIKey is HOZYTVYXSUBCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H90N12O8/c1-79-57-25-11-9-23-55(57)73-41-37-71(38-42-73)33-17-13-31-65-63(77)51-27-29-59(61(47-51)81-3)83-45-19-21-53-49-75(69-67-53)35-15-7-5-6-8-16-36-76-50-54(68-70-76)22-20-46-84-60-30-28-52(48-62(60)82-4)64(78)66-32-14-18-34-72-39-43-74(44-40-72)56-24-10-12-26-58(56)80-2/h9-12,23-30,47-50H,5-8,13-22,31-46H2,1-4H3,(H,65,77)(H,66,78).

What are the key properties of 3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide?

3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide has a molecular weight of 1155.50 g/mol, XLogP of 8.63, 37 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide is sourced from PubChem (CID 56833379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).