3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide

C42H42N8O10 — CID 164560552

IUPAC3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCC(=O)Nc1cccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c1
InChIInChI=1S/C42H42N8O10/c51-36-12-11-33(40(54)49-36)50-41(55)29-8-4-10-34(39(29)42(50)56)60-24-38(53)43-14-16-58-18-20-59-19-17-57-15-13-37(52)48-27-6-3-5-26(21-27)47-35-22-32(45-25-46-35)30-23-44-31-9-2-1-7-28(30)31/h1-10,21-23,25,33,44H,11-20,24H2,(H,43,53)(H,48,52)(H,45,46,47)(H,49,51,54)
InChIKeyOSHSZIUETDVPOD-UHFFFAOYSA-N
MW818.84 g/mol
LogP3.34
Rot. Bonds20

About 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide

3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide (PubChem CID 164560552) has the molecular formula C42H42N8O10 and a molecular weight of 818.84 g/mol. Its IUPAC name is 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide
PubChem CID164560552
Molecular FormulaC42H42N8O10
Molecular Weight818.84 g/mol
Exact Mass818.30
IUPAC Name3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide
SMILESO=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCC(=O)Nc1cccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c1
InChIInChI=1S/C42H42N8O10/c51-36-12-11-33(40(54)49-36)50-41(55)29-8-4-10-34(39(29)42(50)56)60-24-38(53)43-14-16-58-18-20-59-19-17-57-15-13-37(52)48-27-6-3-5-26(21-27)47-35-22-32(45-25-46-35)30-23-44-31-9-2-1-7-28(30)31/h1-10,21-23,25,33,44H,11-20,24H2,(H,43,53)(H,48,52)(H,45,46,47)(H,49,51,54)
InChIKeyOSHSZIUETDVPOD-UHFFFAOYSA-N
XLogP3.34
TPSA232.27 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.84
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide?
The IUPAC name of 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide (CID 164560552) is 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide.
What is the SMILES notation for 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide?
The canonical SMILES for 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide is O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCC(=O)Nc1cccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c1.
What is the InChIKey of 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide?
The InChIKey is OSHSZIUETDVPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N8O10/c51-36-12-11-33(40(54)49-36)50-41(55)29-8-4-10-34(39(29)42(50)56)60-24-38(53)43-14-16-58-18-20-59-19-17-57-15-13-37(52)48-27-6-3-5-26(21-27)47-35-22-32(45-25-46-35)30-23-44-31-9-2-1-7-28(30)31/h1-10,21-23,25,33,44H,11-20,24H2,(H,43,53)(H,48,52)(H,45,46,47)(H,49,51,54).
What are the key properties of 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide?
3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide has a molecular weight of 818.84 g/mol, XLogP of 3.34, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 164560552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).