N-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide

C42H43N11O8 — CID 163360826

IUPACN-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1cc(-c2ccc3c(c2)ncn3-c2ccccc2)cn1)NCCn1cc(COCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C42H43N11O8/c54-37-12-11-36(40(56)47-37)53-41(57)32-7-4-8-33(39(32)42(53)58)43-14-16-59-17-18-60-19-20-61-26-30-24-50(49-48-30)15-13-44-38(55)25-51-23-29(22-46-51)28-9-10-35-34(21-28)45-27-52(35)31-5-2-1-3-6-31/h1-10,21-24,27,36,43H,11-20,25-26H2,(H,44,55)(H,47,54,56)
InChIKeyOSRYCOCVIQZSON-UHFFFAOYSA-N
MW829.87 g/mol
LogP2.36
Rot. Bonds20

About N-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide

N-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide (PubChem CID 163360826) has the molecular formula C42H43N11O8 and a molecular weight of 829.87 g/mol. Its IUPAC name is N-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide
PubChem CID163360826
Molecular FormulaC42H43N11O8
Molecular Weight829.87 g/mol
Exact Mass829.33
IUPAC NameN-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1cc(-c2ccc3c(c2)ncn3-c2ccccc2)cn1)NCCn1cc(COCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C42H43N11O8/c54-37-12-11-36(40(56)47-37)53-41(57)32-7-4-8-33(39(32)42(53)58)43-14-16-59-17-18-60-19-20-61-26-30-24-50(49-48-30)15-13-44-38(55)25-51-23-29(22-46-51)28-9-10-35-34(21-28)45-27-52(35)31-5-2-1-3-6-31/h1-10,21-24,27,36,43H,11-20,25-26H2,(H,44,55)(H,47,54,56)
InChIKeyOSRYCOCVIQZSON-UHFFFAOYSA-N
XLogP2.36
TPSA218.72 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.87
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide (CID 163360826) is N-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide is O=C(Cn1cc(-c2ccc3c(c2)ncn3-c2ccccc2)cn1)NCCn1cc(COCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.
What is the InChIKey of N-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide?
The InChIKey is OSRYCOCVIQZSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N11O8/c54-37-12-11-36(40(56)47-37)53-41(57)32-7-4-8-33(39(32)42(53)58)43-14-16-59-17-18-60-19-20-61-26-30-24-50(49-48-30)15-13-44-38(55)25-51-23-29(22-46-51)28-9-10-35-34(21-28)45-27-52(35)31-5-2-1-3-6-31/h1-10,21-24,27,36,43H,11-20,25-26H2,(H,44,55)(H,47,54,56).
What are the key properties of N-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide?
N-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide has a molecular weight of 829.87 g/mol, XLogP of 2.36, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 163360826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).