N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide

C62H70N12O4 — CID 45483655

IUPACN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cn(Cc4ccc(-c5ccc(Cn6cc(-c7ccc(C(=O)NCCCCN8CCN(c9ccccc9OC)CC8)cc7)nn6)cc5)cc4)nn3)cc2)CC1
InChIInChI=1S/C62H70N12O4/c1-77-59-13-5-3-11-57(59)71-39-35-69(36-40-71)33-9-7-31-63-61(75)53-27-23-51(24-28-53)55-45-73(67-65-55)43-47-15-19-49(20-16-47)50-21-17-48(18-22-50)44-74-46-56(66-68-74)52-25-29-54(30-26-52)62(76)64-32-8-10-34-70-37-41-72(42-38-70)58-12-4-6-14-60(58)78-2/h3-6,11-30,45-46H,7-10,31-44H2,1-2H3,(H,63,75)(H,64,76)
InChIKeyKEOJOHYWCQCCER-UHFFFAOYSA-N
MW1047.32 g/mol
LogP8.65
Rot. Bonds23

About N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide (PubChem CID 45483655) has the molecular formula C62H70N12O4 and a molecular weight of 1047.32 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide
PubChem CID45483655
Molecular FormulaC62H70N12O4
Molecular Weight1047.32 g/mol
Exact Mass1046.56
IUPAC NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cn(Cc4ccc(-c5ccc(Cn6cc(-c7ccc(C(=O)NCCCCN8CCN(c9ccccc9OC)CC8)cc7)nn6)cc5)cc4)nn3)cc2)CC1
InChIInChI=1S/C62H70N12O4/c1-77-59-13-5-3-11-57(59)71-39-35-69(36-40-71)33-9-7-31-63-61(75)53-27-23-51(24-28-53)55-45-73(67-65-55)43-47-15-19-49(20-16-47)50-21-17-48(18-22-50)44-74-46-56(66-68-74)52-25-29-54(30-26-52)62(76)64-32-8-10-34-70-37-41-72(42-38-70)58-12-4-6-14-60(58)78-2/h3-6,11-30,45-46H,7-10,31-44H2,1-2H3,(H,63,75)(H,64,76)
InChIKeyKEOJOHYWCQCCER-UHFFFAOYSA-N
XLogP8.65
TPSA151.04 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.32
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide?
The IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide (CID 45483655) is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide.
What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide?
The canonical SMILES for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide is COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cn(Cc4ccc(-c5ccc(Cn6cc(-c7ccc(C(=O)NCCCCN8CCN(c9ccccc9OC)CC8)cc7)nn6)cc5)cc4)nn3)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide?
The InChIKey is KEOJOHYWCQCCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H70N12O4/c1-77-59-13-5-3-11-57(59)71-39-35-69(36-40-71)33-9-7-31-63-61(75)53-27-23-51(24-28-53)55-45-73(67-65-55)43-47-15-19-49(20-16-47)50-21-17-48(18-22-50)44-74-46-56(66-68-74)52-25-29-54(30-26-52)62(76)64-32-8-10-34-70-37-41-72(42-38-70)58-12-4-6-14-60(58)78-2/h3-6,11-30,45-46H,7-10,31-44H2,1-2H3,(H,63,75)(H,64,76).
What are the key properties of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide?
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide has a molecular weight of 1047.32 g/mol, XLogP of 8.65, 23 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[1-[[4-[4-[[4-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]benzamide is sourced from PubChem (CID 45483655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).