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

C55H80N10O5 — CID 53363202

IUPAC1-cyclohexyl-4-[[3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine
SMILESCOc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(C5CCCCC5)CC4)cc3OC)nn2)nn1
InChIInChI=1S/C55H80N10O5/c1-66-51-22-12-11-21-50(51)63-35-31-61(32-36-63)42-46-24-26-53(55(40-46)68-3)70-38-16-18-48-44-65(59-57-48)28-14-7-5-4-6-13-27-64-43-47(56-58-64)17-15-37-69-52-25-23-45(39-54(52)67-2)41-60-29-33-62(34-30-60)49-19-9-8-10-20-49/h11-12,21-26,39-40,43-44,49H,4-10,13-20,27-38,41-42H2,1-3H3
InChIKeyPTGSXEXRDSETGR-UHFFFAOYSA-N
MW961.31 g/mol
LogP8.73
Rot. Bonds28

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

1-cyclohexyl-4-[[3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine (PubChem CID 53363202) has the molecular formula C55H80N10O5 and a molecular weight of 961.31 g/mol. Its IUPAC name is 1-cyclohexyl-4-[[3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-cyclohexyl-4-[[3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine
PubChem CID53363202
Molecular FormulaC55H80N10O5
Molecular Weight961.31 g/mol
Exact Mass960.63
IUPAC Name1-cyclohexyl-4-[[3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine
SMILESCOc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(C5CCCCC5)CC4)cc3OC)nn2)nn1
InChIInChI=1S/C55H80N10O5/c1-66-51-22-12-11-21-50(51)63-35-31-61(32-36-63)42-46-24-26-53(55(40-46)68-3)70-38-16-18-48-44-65(59-57-48)28-14-7-5-4-6-13-27-64-43-47(56-58-64)17-15-37-69-52-25-23-45(39-54(52)67-2)41-60-29-33-62(34-30-60)49-19-9-8-10-20-49/h11-12,21-26,39-40,43-44,49H,4-10,13-20,27-38,41-42H2,1-3H3
InChIKeyPTGSXEXRDSETGR-UHFFFAOYSA-N
XLogP8.73
TPSA120.53 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.31
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[[3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine?
The IUPAC name of 1-cyclohexyl-4-[[3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine (CID 53363202) is 1-cyclohexyl-4-[[3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine.
What is the SMILES notation for 1-cyclohexyl-4-[[3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine?
The canonical SMILES for 1-cyclohexyl-4-[[3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine is COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(C5CCCCC5)CC4)cc3OC)nn2)nn1.
What is the InChIKey of 1-cyclohexyl-4-[[3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine?
The InChIKey is PTGSXEXRDSETGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H80N10O5/c1-66-51-22-12-11-21-50(51)63-35-31-61(32-36-63)42-46-24-26-53(55(40-46)68-3)70-38-16-18-48-44-65(59-57-48)28-14-7-5-4-6-13-27-64-43-47(56-58-64)17-15-37-69-52-25-23-45(39-54(52)67-2)41-60-29-33-62(34-30-60)49-19-9-8-10-20-49/h11-12,21-26,39-40,43-44,49H,4-10,13-20,27-38,41-42H2,1-3H3.
What are the key properties of 1-cyclohexyl-4-[[3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine?
1-cyclohexyl-4-[[3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine has a molecular weight of 961.31 g/mol, XLogP of 8.73, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[[3-methoxy-4-[3-[1-[8-[4-[3-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]propyl]triazol-1-yl]octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine is sourced from PubChem (CID 53363202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).