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

C40H38N8O9 — CID 164560494

IUPAC3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]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)NCCOCCOCCC(=O)Nc1cccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c1
InChIInChI=1S/C40H38N8O9/c49-34-12-11-31(38(52)47-34)48-39(53)27-8-4-10-32(37(27)40(48)54)57-22-36(51)41-14-16-56-18-17-55-15-13-35(50)46-25-6-3-5-24(19-25)45-33-20-30(43-23-44-33)28-21-42-29-9-2-1-7-26(28)29/h1-10,19-21,23,31,42H,11-18,22H2,(H,41,51)(H,46,50)(H,43,44,45)(H,47,49,52)
InChIKeyUUKIBUOTRGQJAN-UHFFFAOYSA-N
MW774.79 g/mol
LogP3.33
Rot. Bonds17

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

3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide (PubChem CID 164560494) has the molecular formula C40H38N8O9 and a molecular weight of 774.79 g/mol. Its IUPAC name is 3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide
PubChem CID164560494
Molecular FormulaC40H38N8O9
Molecular Weight774.79 g/mol
Exact Mass774.28
IUPAC Name3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]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)NCCOCCOCCC(=O)Nc1cccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c1
InChIInChI=1S/C40H38N8O9/c49-34-12-11-31(38(52)47-34)48-39(53)27-8-4-10-32(37(27)40(48)54)57-22-36(51)41-14-16-56-18-17-55-15-13-35(50)46-25-6-3-5-24(19-25)45-33-20-30(43-23-44-33)28-21-42-29-9-2-1-7-26(28)29/h1-10,19-21,23,31,42H,11-18,22H2,(H,41,51)(H,46,50)(H,43,44,45)(H,47,49,52)
InChIKeyUUKIBUOTRGQJAN-UHFFFAOYSA-N
XLogP3.33
TPSA223.04 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.79
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide?
The IUPAC name of 3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide (CID 164560494) is 3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide?
The canonical SMILES for 3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]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)NCCOCCOCCC(=O)Nc1cccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c1.
What is the InChIKey of 3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide?
The InChIKey is UUKIBUOTRGQJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N8O9/c49-34-12-11-31(38(52)47-34)48-39(53)27-8-4-10-32(37(27)40(48)54)57-22-36(51)41-14-16-56-18-17-55-15-13-35(50)46-25-6-3-5-24(19-25)45-33-20-30(43-23-44-33)28-21-42-29-9-2-1-7-26(28)29/h1-10,19-21,23,31,42H,11-18,22H2,(H,41,51)(H,46,50)(H,43,44,45)(H,47,49,52).
What are the key properties of 3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide?
3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide has a molecular weight of 774.79 g/mol, XLogP of 3.33, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 164560494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).