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

C44H46N8O11 — CID 164560548

IUPAC3-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]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)NCCOCCOCCOCCOCCC(=O)Nc1cccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c1
InChIInChI=1S/C44H46N8O11/c53-38-12-11-35(42(56)51-38)52-43(57)31-8-4-10-36(41(31)44(52)58)63-26-40(55)45-14-16-60-18-20-62-22-21-61-19-17-59-15-13-39(54)50-29-6-3-5-28(23-29)49-37-24-34(47-27-48-37)32-25-46-33-9-2-1-7-30(32)33/h1-10,23-25,27,35,46H,11-22,26H2,(H,45,55)(H,50,54)(H,47,48,49)(H,51,53,56)
InChIKeyZIZQRWDSILJJFW-UHFFFAOYSA-N
MW862.90 g/mol
LogP3.36
Rot. Bonds23

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

3-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide (PubChem CID 164560548) has the molecular formula C44H46N8O11 and a molecular weight of 862.90 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide
PubChem CID164560548
Molecular FormulaC44H46N8O11
Molecular Weight862.90 g/mol
Exact Mass862.33
IUPAC Name3-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]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)NCCOCCOCCOCCOCCC(=O)Nc1cccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c1
InChIInChI=1S/C44H46N8O11/c53-38-12-11-35(42(56)51-38)52-43(57)31-8-4-10-36(41(31)44(52)58)63-26-40(55)45-14-16-60-18-20-62-22-21-61-19-17-59-15-13-39(54)50-29-6-3-5-28(23-29)49-37-24-34(47-27-48-37)32-25-46-33-9-2-1-7-30(32)33/h1-10,23-25,27,35,46H,11-22,26H2,(H,45,55)(H,50,54)(H,47,48,49)(H,51,53,56)
InChIKeyZIZQRWDSILJJFW-UHFFFAOYSA-N
XLogP3.36
TPSA241.50 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.90
LogP ≤ 53.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide 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 3-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide (CID 164560548) is 3-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]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)NCCOCCOCCOCCOCCC(=O)Nc1cccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c1.
What is the InChIKey of 3-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide?
The InChIKey is ZIZQRWDSILJJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N8O11/c53-38-12-11-35(42(56)51-38)52-43(57)31-8-4-10-36(41(31)44(52)58)63-26-40(55)45-14-16-60-18-20-62-22-21-61-19-17-59-15-13-39(54)50-29-6-3-5-28(23-29)49-37-24-34(47-27-48-37)32-25-46-33-9-2-1-7-30(32)33/h1-10,23-25,27,35,46H,11-22,26H2,(H,45,55)(H,50,54)(H,47,48,49)(H,51,53,56).
What are the key properties of 3-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide?
3-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide has a molecular weight of 862.90 g/mol, XLogP of 3.36, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 164560548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).