N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octanamide

C40H43N11O4 — CID 163322255

IUPACN-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octanamide
SMILESNc1nc(Nc2ccc(CNC(=O)CCCCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nn1-c1ccc(-c2ccccc2)nn1
InChIInChI=1S/C40H43N11O4/c41-39-46-40(49-51(39)34-21-19-31(47-48-34)27-10-5-4-6-11-27)44-28-17-15-26(16-18-28)24-43-35(52)14-7-2-1-3-8-23-42-32-13-9-12-29-30(32)25-50(38(29)55)33-20-22-36(53)45-37(33)54/h4-6,9-13,15-19,21,33,42H,1-3,7-8,14,20,22-25H2,(H,43,52)(H,45,53,54)(H3,41,44,46,49)
InChIKeyMJLYJIABKSUTCI-UHFFFAOYSA-N
MW741.86 g/mol
LogP4.88
Rot. Bonds16

About N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octanamide

N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octanamide (PubChem CID 163322255) has the molecular formula C40H43N11O4 and a molecular weight of 741.86 g/mol. Its IUPAC name is N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octanamide.

Molecular Properties

Compound NameN-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octanamide
PubChem CID163322255
Molecular FormulaC40H43N11O4
Molecular Weight741.86 g/mol
Exact Mass741.35
IUPAC NameN-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octanamide
SMILESNc1nc(Nc2ccc(CNC(=O)CCCCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nn1-c1ccc(-c2ccccc2)nn1
InChIInChI=1S/C40H43N11O4/c41-39-46-40(49-51(39)34-21-19-31(47-48-34)27-10-5-4-6-11-27)44-28-17-15-26(16-18-28)24-43-35(52)14-7-2-1-3-8-23-42-32-13-9-12-29-30(32)25-50(38(29)55)33-20-22-36(53)45-37(33)54/h4-6,9-13,15-19,21,33,42H,1-3,7-8,14,20,22-25H2,(H,43,52)(H,45,53,54)(H3,41,44,46,49)
InChIKeyMJLYJIABKSUTCI-UHFFFAOYSA-N
XLogP4.88
TPSA202.15 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.86
LogP ≤ 54.88
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]-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octanamide with MolForge

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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]-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octanamide?
The IUPAC name of N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octanamide (CID 163322255) is N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octanamide.
What is the SMILES notation for N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octanamide?
The canonical SMILES for N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octanamide is Nc1nc(Nc2ccc(CNC(=O)CCCCCCCNc3cccc4c3CN(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]-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octanamide?
The InChIKey is MJLYJIABKSUTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N11O4/c41-39-46-40(49-51(39)34-21-19-31(47-48-34)27-10-5-4-6-11-27)44-28-17-15-26(16-18-28)24-43-35(52)14-7-2-1-3-8-23-42-32-13-9-12-29-30(32)25-50(38(29)55)33-20-22-36(53)45-37(33)54/h4-6,9-13,15-19,21,33,42H,1-3,7-8,14,20,22-25H2,(H,43,52)(H,45,53,54)(H3,41,44,46,49).
What are the key properties of N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octanamide?
N-[[4-[[5-amino-1-(6-phenylpyridazin-3-yl)-1,2,4-triazol-3-yl]amino]phenyl]methyl]-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octanamide has a molecular weight of 741.86 g/mol, XLogP of 4.88, 16 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]-8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]octanamide is sourced from PubChem (CID 163322255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).