N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide

C42H44N10O8S — CID 155178061

IUPACN-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-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)NCCOCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nn23)cc1
InChIInChI=1S/C42H44N10O8S/c1-61(58,59)31-12-5-27(6-13-31)34-3-2-4-36-46-42(48-52(34)36)45-28-7-10-30(11-8-28)50-21-19-49(20-22-50)26-38(54)44-18-24-60-23-17-43-29-9-14-32-33(25-29)41(57)51(40(32)56)35-15-16-37(53)47-39(35)55/h2-14,25,35,43H,15-24,26H2,1H3,(H,44,54)(H,45,48)(H,47,53,55)
InChIKeySZVRXMNIJYMOMN-UHFFFAOYSA-N
MW848.94 g/mol
LogP2.31
Rot. Bonds15

About N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide

N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide (PubChem CID 155178061) has the molecular formula C42H44N10O8S and a molecular weight of 848.94 g/mol. Its IUPAC name is N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide
PubChem CID155178061
Molecular FormulaC42H44N10O8S
Molecular Weight848.94 g/mol
Exact Mass848.31
IUPAC NameN-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-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)NCCOCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nn23)cc1
InChIInChI=1S/C42H44N10O8S/c1-61(58,59)31-12-5-27(6-13-31)34-3-2-4-36-46-42(48-52(34)36)45-28-7-10-30(11-8-28)50-21-19-49(20-22-50)26-38(54)44-18-24-60-23-17-43-29-9-14-32-33(25-29)41(57)51(40(32)56)35-15-16-37(53)47-39(35)55/h2-14,25,35,43H,15-24,26H2,1H3,(H,44,54)(H,45,48)(H,47,53,55)
InChIKeySZVRXMNIJYMOMN-UHFFFAOYSA-N
XLogP2.31
TPSA216.75 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.94
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide (CID 155178061) is N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-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)NCCOCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nn23)cc1.
What is the InChIKey of N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-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 SZVRXMNIJYMOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N10O8S/c1-61(58,59)31-12-5-27(6-13-31)34-3-2-4-36-46-42(48-52(34)36)45-28-7-10-30(11-8-28)50-21-19-49(20-22-50)26-38(54)44-18-24-60-23-17-43-29-9-14-32-33(25-29)41(57)51(40(32)56)35-15-16-37(53)47-39(35)55/h2-14,25,35,43H,15-24,26H2,1H3,(H,44,54)(H,45,48)(H,47,53,55).
What are the key properties of N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide?
N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-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 848.94 g/mol, XLogP of 2.31, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]-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 155178061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).