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

C40H39N11O7 — CID 163360823

IUPACN-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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(COCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C40H39N11O7/c52-35-12-11-34(38(54)45-35)51-39(55)30-7-4-8-31(37(30)40(51)56)41-14-16-57-17-18-58-24-28-22-48(47-46-28)15-13-42-36(53)23-49-21-27(20-44-49)26-9-10-33-32(19-26)43-25-50(33)29-5-2-1-3-6-29/h1-10,19-22,25,34,41H,11-18,23-24H2,(H,42,53)(H,45,52,54)
InChIKeyKWYMWHYQOGZVQA-UHFFFAOYSA-N
MW785.82 g/mol
LogP2.34
Rot. Bonds17

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

N-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide (PubChem CID 163360823) has the molecular formula C40H39N11O7 and a molecular weight of 785.82 g/mol. Its IUPAC name is N-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide
PubChem CID163360823
Molecular FormulaC40H39N11O7
Molecular Weight785.82 g/mol
Exact Mass785.30
IUPAC NameN-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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(COCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C40H39N11O7/c52-35-12-11-34(38(54)45-35)51-39(55)30-7-4-8-31(37(30)40(51)56)41-14-16-57-17-18-58-24-28-22-48(47-46-28)15-13-42-36(53)23-49-21-27(20-44-49)26-9-10-33-32(19-26)43-25-50(33)29-5-2-1-3-6-29/h1-10,19-22,25,34,41H,11-18,23-24H2,(H,42,53)(H,45,52,54)
InChIKeyKWYMWHYQOGZVQA-UHFFFAOYSA-N
XLogP2.34
TPSA209.49 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.82
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide (CID 163360823) is N-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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(COCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.
What is the InChIKey of N-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide?
The InChIKey is KWYMWHYQOGZVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N11O7/c52-35-12-11-34(38(54)45-35)51-39(55)30-7-4-8-31(37(30)40(51)56)41-14-16-57-17-18-58-24-28-22-48(47-46-28)15-13-42-36(53)23-49-21-27(20-44-49)26-9-10-33-32(19-26)43-25-50(33)29-5-2-1-3-6-29/h1-10,19-22,25,34,41H,11-18,23-24H2,(H,42,53)(H,45,52,54).
What are the key properties of N-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide?
N-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide has a molecular weight of 785.82 g/mol, XLogP of 2.34, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethyl]-2-[4-(1-phenylbenzimidazol-5-yl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 163360823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).