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

C45H50N10O7S — CID 155178298

IUPACN-[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
SMILESCS(=O)(=O)c1ccc(-c2cccc3nc(Nc4ccc(N5CCN(CC(=O)NCCCCCCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nn23)cc1
InChIInChI=1S/C45H50N10O7S/c1-63(61,62)34-17-10-30(11-18-34)37-8-7-9-39-49-45(51-55(37)39)48-31-12-15-33(16-13-31)53-26-24-52(25-27-53)29-41(57)47-23-6-4-2-3-5-22-46-32-14-19-35-36(28-32)44(60)54(43(35)59)38-20-21-40(56)50-42(38)58/h7-19,28,38,46H,2-6,20-27,29H2,1H3,(H,47,57)(H,48,51)(H,50,56,58)
InChIKeyRHXUHSPQKVXUGJ-UHFFFAOYSA-N
MW875.03 g/mol
LogP4.25
Rot. Bonds17

About 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

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 (PubChem CID 155178298) has the molecular formula C45H50N10O7S and a molecular weight of 875.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID155178298
Molecular FormulaC45H50N10O7S
Molecular Weight875.03 g/mol
Exact Mass874.36
IUPAC NameN-[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
SMILESCS(=O)(=O)c1ccc(-c2cccc3nc(Nc4ccc(N5CCN(CC(=O)NCCCCCCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nn23)cc1
InChIInChI=1S/C45H50N10O7S/c1-63(61,62)34-17-10-30(11-18-34)37-8-7-9-39-49-45(51-55(37)39)48-31-12-15-33(16-13-31)53-26-24-52(25-27-53)29-41(57)47-23-6-4-2-3-5-22-46-32-14-19-35-36(28-32)44(60)54(43(35)59)38-20-21-40(56)50-42(38)58/h7-19,28,38,46H,2-6,20-27,29H2,1H3,(H,47,57)(H,48,51)(H,50,56,58)
InChIKeyRHXUHSPQKVXUGJ-UHFFFAOYSA-N
XLogP4.25
TPSA207.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.03
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)c1ccc(-c2cccc3nc(Nc4ccc(N5CCN(CC(=O)NCCCCCCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nn23)cc1.
What is the InChIKey of 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?
The InChIKey is RHXUHSPQKVXUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N10O7S/c1-63(61,62)34-17-10-30(11-18-34)37-8-7-9-39-49-45(51-55(37)39)48-31-12-15-33(16-13-31)53-26-24-52(25-27-53)29-41(57)47-23-6-4-2-3-5-22-46-32-14-19-35-36(28-32)44(60)54(43(35)59)38-20-21-40(56)50-42(38)58/h7-19,28,38,46H,2-6,20-27,29H2,1H3,(H,47,57)(H,48,51)(H,50,56,58).
What are the key properties of 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?
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 has a molecular weight of 875.03 g/mol, XLogP of 4.25, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155178298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).