1-[[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]-4-methylpiperazine

C50H72N10O5 — CID 53363201

IUPAC1-[[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]-4-methylpiperazine
SMILESCOc1cc(CN2CCN(C)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIInChI=1S/C50H72N10O5/c1-55-25-27-56(28-26-55)37-41-19-21-47(49(35-41)62-3)64-33-13-15-43-39-59(53-51-43)23-11-7-5-6-8-12-24-60-40-44(52-54-60)16-14-34-65-48-22-20-42(36-50(48)63-4)38-57-29-31-58(32-30-57)45-17-9-10-18-46(45)61-2/h9-10,17-22,35-36,39-40H,5-8,11-16,23-34,37-38H2,1-4H3
InChIKeyCAQUTUYOOHXKBM-UHFFFAOYSA-N
MW893.19 g/mol
LogP7.03
Rot. Bonds27

About 1-[[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]-4-methylpiperazine

1-[[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]-4-methylpiperazine (PubChem CID 53363201) has the molecular formula C50H72N10O5 and a molecular weight of 893.19 g/mol. Its IUPAC name is 1-[[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]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[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]-4-methylpiperazine
PubChem CID53363201
Molecular FormulaC50H72N10O5
Molecular Weight893.19 g/mol
Exact Mass892.57
IUPAC Name1-[[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]-4-methylpiperazine
SMILESCOc1cc(CN2CCN(C)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIInChI=1S/C50H72N10O5/c1-55-25-27-56(28-26-55)37-41-19-21-47(49(35-41)62-3)64-33-13-15-43-39-59(53-51-43)23-11-7-5-6-8-12-24-60-40-44(52-54-60)16-14-34-65-48-22-20-42(36-50(48)63-4)38-57-29-31-58(32-30-57)45-17-9-10-18-46(45)61-2/h9-10,17-22,35-36,39-40H,5-8,11-16,23-34,37-38H2,1-4H3
InChIKeyCAQUTUYOOHXKBM-UHFFFAOYSA-N
XLogP7.03
TPSA120.53 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.19
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[[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]-4-methylpiperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[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]-4-methylpiperazine?
The IUPAC name of 1-[[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]-4-methylpiperazine (CID 53363201) is 1-[[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]-4-methylpiperazine.
What is the SMILES notation for 1-[[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]-4-methylpiperazine?
The canonical SMILES for 1-[[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]-4-methylpiperazine is COc1cc(CN2CCN(C)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1.
What is the InChIKey of 1-[[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]-4-methylpiperazine?
The InChIKey is CAQUTUYOOHXKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72N10O5/c1-55-25-27-56(28-26-55)37-41-19-21-47(49(35-41)62-3)64-33-13-15-43-39-59(53-51-43)23-11-7-5-6-8-12-24-60-40-44(52-54-60)16-14-34-65-48-22-20-42(36-50(48)63-4)38-57-29-31-58(32-30-57)45-17-9-10-18-46(45)61-2/h9-10,17-22,35-36,39-40H,5-8,11-16,23-34,37-38H2,1-4H3.
What are the key properties of 1-[[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]-4-methylpiperazine?
1-[[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]-4-methylpiperazine has a molecular weight of 893.19 g/mol, XLogP of 7.03, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[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]-4-methylpiperazine is sourced from PubChem (CID 53363201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).