1-[6-[4-[4-[[2-[4-[(E)-1,2-diphenylbut-1-enyl]cyclohexa-1,3-dien-1-yl]oxyethyl-methylamino]methyl]phenyl]triazol-1-yl]hexyl]-3-hydroxy-2-methylpyridin-4-one

C46H53N5O3 — CID 169026206

IUPAC1-[6-[4-[4-[[2-[4-[(E)-1,2-diphenylbut-1-enyl]cyclohexa-1,3-dien-1-yl]oxyethyl-methylamino]methyl]phenyl]triazol-1-yl]hexyl]-3-hydroxy-2-methylpyridin-4-one
SMILESCC/C(=C(/C1=CC=C(OCCN(C)Cc2ccc(-c3cn(CCCCCCn4ccc(=O)c(O)c4C)nn3)cc2)CC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C46H53N5O3/c1-4-42(37-15-9-7-10-16-37)45(39-17-11-8-12-18-39)40-23-25-41(26-24-40)54-32-31-49(3)33-36-19-21-38(22-20-36)43-34-51(48-47-43)29-14-6-5-13-28-50-30-27-44(52)46(53)35(50)2/h7-12,15-23,25,27,30,34,53H,4-6,13-14,24,26,28-29,31-33H2,1-3H3/b45-42-
InChIKeyQPIFHDIZHKPGSB-BHYVKQBPSA-N
MW723.96 g/mol
LogP9.45
Rot. Bonds18

About 1-[6-[4-[4-[[2-[4-[(E)-1,2-diphenylbut-1-enyl]cyclohexa-1,3-dien-1-yl]oxyethyl-methylamino]methyl]phenyl]triazol-1-yl]hexyl]-3-hydroxy-2-methylpyridin-4-one

1-[6-[4-[4-[[2-[4-[(E)-1,2-diphenylbut-1-enyl]cyclohexa-1,3-dien-1-yl]oxyethyl-methylamino]methyl]phenyl]triazol-1-yl]hexyl]-3-hydroxy-2-methylpyridin-4-one (PubChem CID 169026206) has the molecular formula C46H53N5O3 and a molecular weight of 723.96 g/mol. Its IUPAC name is 1-[6-[4-[4-[[2-[4-[(E)-1,2-diphenylbut-1-enyl]cyclohexa-1,3-dien-1-yl]oxyethyl-methylamino]methyl]phenyl]triazol-1-yl]hexyl]-3-hydroxy-2-methylpyridin-4-one.

Molecular Properties

Compound Name1-[6-[4-[4-[[2-[4-[(E)-1,2-diphenylbut-1-enyl]cyclohexa-1,3-dien-1-yl]oxyethyl-methylamino]methyl]phenyl]triazol-1-yl]hexyl]-3-hydroxy-2-methylpyridin-4-one
PubChem CID169026206
Molecular FormulaC46H53N5O3
Molecular Weight723.96 g/mol
Exact Mass723.41
IUPAC Name1-[6-[4-[4-[[2-[4-[(E)-1,2-diphenylbut-1-enyl]cyclohexa-1,3-dien-1-yl]oxyethyl-methylamino]methyl]phenyl]triazol-1-yl]hexyl]-3-hydroxy-2-methylpyridin-4-one
SMILESCC/C(=C(/C1=CC=C(OCCN(C)Cc2ccc(-c3cn(CCCCCCn4ccc(=O)c(O)c4C)nn3)cc2)CC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C46H53N5O3/c1-4-42(37-15-9-7-10-16-37)45(39-17-11-8-12-18-39)40-23-25-41(26-24-40)54-32-31-49(3)33-36-19-21-38(22-20-36)43-34-51(48-47-43)29-14-6-5-13-28-50-30-27-44(52)46(53)35(50)2/h7-12,15-23,25,27,30,34,53H,4-6,13-14,24,26,28-29,31-33H2,1-3H3/b45-42-
InChIKeyQPIFHDIZHKPGSB-BHYVKQBPSA-N
XLogP9.45
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.96
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[6-[4-[4-[[2-[4-[(E)-1,2-diphenylbut-1-enyl]cyclohexa-1,3-dien-1-yl]oxyethyl-methylamino]methyl]phenyl]triazol-1-yl]hexyl]-3-hydroxy-2-methylpyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[4-[[2-[4-[(E)-1,2-diphenylbut-1-enyl]cyclohexa-1,3-dien-1-yl]oxyethyl-methylamino]methyl]phenyl]triazol-1-yl]hexyl]-3-hydroxy-2-methylpyridin-4-one?
The IUPAC name of 1-[6-[4-[4-[[2-[4-[(E)-1,2-diphenylbut-1-enyl]cyclohexa-1,3-dien-1-yl]oxyethyl-methylamino]methyl]phenyl]triazol-1-yl]hexyl]-3-hydroxy-2-methylpyridin-4-one (CID 169026206) is 1-[6-[4-[4-[[2-[4-[(E)-1,2-diphenylbut-1-enyl]cyclohexa-1,3-dien-1-yl]oxyethyl-methylamino]methyl]phenyl]triazol-1-yl]hexyl]-3-hydroxy-2-methylpyridin-4-one.
What is the SMILES notation for 1-[6-[4-[4-[[2-[4-[(E)-1,2-diphenylbut-1-enyl]cyclohexa-1,3-dien-1-yl]oxyethyl-methylamino]methyl]phenyl]triazol-1-yl]hexyl]-3-hydroxy-2-methylpyridin-4-one?
The canonical SMILES for 1-[6-[4-[4-[[2-[4-[(E)-1,2-diphenylbut-1-enyl]cyclohexa-1,3-dien-1-yl]oxyethyl-methylamino]methyl]phenyl]triazol-1-yl]hexyl]-3-hydroxy-2-methylpyridin-4-one is CC/C(=C(/C1=CC=C(OCCN(C)Cc2ccc(-c3cn(CCCCCCn4ccc(=O)c(O)c4C)nn3)cc2)CC1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[6-[4-[4-[[2-[4-[(E)-1,2-diphenylbut-1-enyl]cyclohexa-1,3-dien-1-yl]oxyethyl-methylamino]methyl]phenyl]triazol-1-yl]hexyl]-3-hydroxy-2-methylpyridin-4-one?
The InChIKey is QPIFHDIZHKPGSB-BHYVKQBPSA-N. The full InChI is InChI=1S/C46H53N5O3/c1-4-42(37-15-9-7-10-16-37)45(39-17-11-8-12-18-39)40-23-25-41(26-24-40)54-32-31-49(3)33-36-19-21-38(22-20-36)43-34-51(48-47-43)29-14-6-5-13-28-50-30-27-44(52)46(53)35(50)2/h7-12,15-23,25,27,30,34,53H,4-6,13-14,24,26,28-29,31-33H2,1-3H3/b45-42-.
What are the key properties of 1-[6-[4-[4-[[2-[4-[(E)-1,2-diphenylbut-1-enyl]cyclohexa-1,3-dien-1-yl]oxyethyl-methylamino]methyl]phenyl]triazol-1-yl]hexyl]-3-hydroxy-2-methylpyridin-4-one?
1-[6-[4-[4-[[2-[4-[(E)-1,2-diphenylbut-1-enyl]cyclohexa-1,3-dien-1-yl]oxyethyl-methylamino]methyl]phenyl]triazol-1-yl]hexyl]-3-hydroxy-2-methylpyridin-4-one has a molecular weight of 723.96 g/mol, XLogP of 9.45, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[4-[[2-[4-[(E)-1,2-diphenylbut-1-enyl]cyclohexa-1,3-dien-1-yl]oxyethyl-methylamino]methyl]phenyl]triazol-1-yl]hexyl]-3-hydroxy-2-methylpyridin-4-one is sourced from PubChem (CID 169026206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).