1-[[3-methoxy-4-[[1-[8-[4-[[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]methyl]triazol-1-yl]octyl]triazol-4-yl]methoxy]phenyl]methyl]-4-(2-methoxyphenyl)piperazine

C52H68N10O6 — CID 53364153

IUPAC1-[[3-methoxy-4-[[1-[8-[4-[[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]methyl]triazol-1-yl]octyl]triazol-4-yl]methoxy]phenyl]methyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCn2cc(COc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIInChI=1S/C52H68N10O6/c1-63-47-17-11-9-15-45(47)59-29-25-57(26-30-59)35-41-19-21-49(51(33-41)65-3)67-39-43-37-61(55-53-43)23-13-7-5-6-8-14-24-62-38-44(54-56-62)40-68-50-22-20-42(34-52(50)66-4)36-58-27-31-60(32-28-58)46-16-10-12-18-48(46)64-2/h9-12,15-22,33-34,37-38H,5-8,13-14,23-32,35-36,39-40H2,1-4H3
InChIKeyZMVCPWQWTYDCHV-UHFFFAOYSA-N
MW929.18 g/mol
LogP7.75
Rot. Bonds25

About 1-[[3-methoxy-4-[[1-[8-[4-[[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]methyl]triazol-1-yl]octyl]triazol-4-yl]methoxy]phenyl]methyl]-4-(2-methoxyphenyl)piperazine

1-[[3-methoxy-4-[[1-[8-[4-[[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]methyl]triazol-1-yl]octyl]triazol-4-yl]methoxy]phenyl]methyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 53364153) has the molecular formula C52H68N10O6 and a molecular weight of 929.18 g/mol. Its IUPAC name is 1-[[3-methoxy-4-[[1-[8-[4-[[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]methyl]triazol-1-yl]octyl]triazol-4-yl]methoxy]phenyl]methyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[[3-methoxy-4-[[1-[8-[4-[[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]methyl]triazol-1-yl]octyl]triazol-4-yl]methoxy]phenyl]methyl]-4-(2-methoxyphenyl)piperazine
PubChem CID53364153
Molecular FormulaC52H68N10O6
Molecular Weight929.18 g/mol
Exact Mass928.53
IUPAC Name1-[[3-methoxy-4-[[1-[8-[4-[[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]methyl]triazol-1-yl]octyl]triazol-4-yl]methoxy]phenyl]methyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCn2cc(COc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIInChI=1S/C52H68N10O6/c1-63-47-17-11-9-15-45(47)59-29-25-57(26-30-59)35-41-19-21-49(51(33-41)65-3)67-39-43-37-61(55-53-43)23-13-7-5-6-8-14-24-62-38-44(54-56-62)40-68-50-22-20-42(34-52(50)66-4)36-58-27-31-60(32-28-58)46-16-10-12-18-48(46)64-2/h9-12,15-22,33-34,37-38H,5-8,13-14,23-32,35-36,39-40H2,1-4H3
InChIKeyZMVCPWQWTYDCHV-UHFFFAOYSA-N
XLogP7.75
TPSA129.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.18
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[[3-methoxy-4-[[1-[8-[4-[[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]methyl]triazol-1-yl]octyl]triazol-4-yl]methoxy]phenyl]methyl]-4-(2-methoxyphenyl)piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-4-[[1-[8-[4-[[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]methyl]triazol-1-yl]octyl]triazol-4-yl]methoxy]phenyl]methyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[[3-methoxy-4-[[1-[8-[4-[[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]methyl]triazol-1-yl]octyl]triazol-4-yl]methoxy]phenyl]methyl]-4-(2-methoxyphenyl)piperazine (CID 53364153) is 1-[[3-methoxy-4-[[1-[8-[4-[[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]methyl]triazol-1-yl]octyl]triazol-4-yl]methoxy]phenyl]methyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[[3-methoxy-4-[[1-[8-[4-[[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]methyl]triazol-1-yl]octyl]triazol-4-yl]methoxy]phenyl]methyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[[3-methoxy-4-[[1-[8-[4-[[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]methyl]triazol-1-yl]octyl]triazol-4-yl]methoxy]phenyl]methyl]-4-(2-methoxyphenyl)piperazine is COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCn2cc(COc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1.
What is the InChIKey of 1-[[3-methoxy-4-[[1-[8-[4-[[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]methyl]triazol-1-yl]octyl]triazol-4-yl]methoxy]phenyl]methyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is ZMVCPWQWTYDCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68N10O6/c1-63-47-17-11-9-15-45(47)59-29-25-57(26-30-59)35-41-19-21-49(51(33-41)65-3)67-39-43-37-61(55-53-43)23-13-7-5-6-8-14-24-62-38-44(54-56-62)40-68-50-22-20-42(34-52(50)66-4)36-58-27-31-60(32-28-58)46-16-10-12-18-48(46)64-2/h9-12,15-22,33-34,37-38H,5-8,13-14,23-32,35-36,39-40H2,1-4H3.
What are the key properties of 1-[[3-methoxy-4-[[1-[8-[4-[[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]methyl]triazol-1-yl]octyl]triazol-4-yl]methoxy]phenyl]methyl]-4-(2-methoxyphenyl)piperazine?
1-[[3-methoxy-4-[[1-[8-[4-[[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]methyl]triazol-1-yl]octyl]triazol-4-yl]methoxy]phenyl]methyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 929.18 g/mol, XLogP of 7.75, 25 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxy-4-[[1-[8-[4-[[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]methyl]triazol-1-yl]octyl]triazol-4-yl]methoxy]phenyl]methyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 53364153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).