N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide

C38H39N11O4 — CID 163322256

IUPACN-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide
SMILESNc1nc(Nc2ccc(CNC(=O)CCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nn1-c1ccc(-c2ccccc2)nn1
InChIInChI=1S/C38H39N11O4/c39-37-44-38(47-49(37)32-19-17-29(45-46-32)25-8-3-1-4-9-25)42-26-15-13-24(14-16-26)22-41-33(50)12-5-2-6-21-40-30-11-7-10-27-28(30)23-48(36(27)53)31-18-20-34(51)43-35(31)52/h1,3-4,7-11,13-17,19,31,40H,2,5-6,12,18,20-23H2,(H,41,50)(H,43,51,52)(H3,39,42,44,47)
InChIKeyOXOOPNYJFVRNCT-UHFFFAOYSA-N
MW713.80 g/mol
LogP4.10
Rot. Bonds14

About N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide

N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide (PubChem CID 163322256) has the molecular formula C38H39N11O4 and a molecular weight of 713.80 g/mol. Its IUPAC name is N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide.

Molecular Properties

Compound NameN-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide
PubChem CID163322256
Molecular FormulaC38H39N11O4
Molecular Weight713.80 g/mol
Exact Mass713.32
IUPAC NameN-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide
SMILESNc1nc(Nc2ccc(CNC(=O)CCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nn1-c1ccc(-c2ccccc2)nn1
InChIInChI=1S/C38H39N11O4/c39-37-44-38(47-49(37)32-19-17-29(45-46-32)25-8-3-1-4-9-25)42-26-15-13-24(14-16-26)22-41-33(50)12-5-2-6-21-40-30-11-7-10-27-28(30)23-48(36(27)53)31-18-20-34(51)43-35(31)52/h1,3-4,7-11,13-17,19,31,40H,2,5-6,12,18,20-23H2,(H,41,50)(H,43,51,52)(H3,39,42,44,47)
InChIKeyOXOOPNYJFVRNCT-UHFFFAOYSA-N
XLogP4.10
TPSA202.15 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.80
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide with MolForge

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Related Compounds

PROTAC IRAK3 degrade-1
CID 162366970
TRK degrader CG416
CID 146410659
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide
CID 146410948
2-(2,6-dioxopiperidin-3-yl)-5-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione
CID 146411074
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 162675943
7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptanamide
CID 146396589
2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione
CID 149683645
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptanamide
CID 153403663
N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide
CID 155178060
N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide
CID 155178298
2-(2,6-Dioxopiperidin-3-yl)-5-[[6-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione
CID 162642981
N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide
CID 162650502

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide?
The IUPAC name of N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide (CID 163322256) is N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide.
What is the SMILES notation for N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide?
The canonical SMILES for N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide is Nc1nc(Nc2ccc(CNC(=O)CCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nn1-c1ccc(-c2ccccc2)nn1.
What is the InChIKey of N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide?
The InChIKey is OXOOPNYJFVRNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N11O4/c39-37-44-38(47-49(37)32-19-17-29(45-46-32)25-8-3-1-4-9-25)42-26-15-13-24(14-16-26)22-41-33(50)12-5-2-6-21-40-30-11-7-10-27-28(30)23-48(36(27)53)31-18-20-34(51)43-35(31)52/h1,3-4,7-11,13-17,19,31,40H,2,5-6,12,18,20-23H2,(H,41,50)(H,43,51,52)(H3,39,42,44,47).
What are the key properties of N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide?
N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide has a molecular weight of 713.80 g/mol, XLogP of 4.10, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide is sourced from PubChem (CID 163322256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).