2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide

C28H38N6O6 — CID 142762775

IUPAC2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc(OCC(=O)NCCCN4CCOCC4)c(OC)c3)n2C)n(CC)c1=O
InChIInChI=1S/C28H38N6O6/c1-5-33-26-25(27(36)34(6-2)28(33)37)31(3)23(30-26)11-9-20-8-10-21(22(18-20)38-4)40-19-24(35)29-12-7-13-32-14-16-39-17-15-32/h8-11,18H,5-7,12-17,19H2,1-4H3,(H,29,35)/b11-9+
InChIKeyGSJLOYDRMMZOIY-PKNBQFBNSA-N
MW554.65 g/mol
LogP1.33
Rot. Bonds12

About 2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide

2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 142762775) has the molecular formula C28H38N6O6 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID142762775
Molecular FormulaC28H38N6O6
Molecular Weight554.65 g/mol
Exact Mass554.29
IUPAC Name2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc(OCC(=O)NCCCN4CCOCC4)c(OC)c3)n2C)n(CC)c1=O
InChIInChI=1S/C28H38N6O6/c1-5-33-26-25(27(36)34(6-2)28(33)37)31(3)23(30-26)11-9-20-8-10-21(22(18-20)38-4)40-19-24(35)29-12-7-13-32-14-16-39-17-15-32/h8-11,18H,5-7,12-17,19H2,1-4H3,(H,29,35)/b11-9+
InChIKeyGSJLOYDRMMZOIY-PKNBQFBNSA-N
XLogP1.33
TPSA121.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-methylacetamide
CID 123181278
[4-[2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenyl] propanoate
CID 54445918
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 3074128
2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid
CID 142762774
1,3-diethyl-8-[2-(4-methoxy-3-phenoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
CID 171148344
ethyl 2-[2-chloro-4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetate
CID 71554563
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethenyl-3-ethyl-7-methylpurine-2,6-dione
CID 59384162
(E)-3-(3,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2318345
2-[8-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid
CID 171148348
2-[8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-2,6-dioxopurin-7-yl]acetic acid
CID 146071433
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,7-dimethyl-3-propylpurine-2,6-dione;ethene;3-ethyl-8-[(E)-2-(3-methoxy-4-methylphenyl)ethenyl]-1,7-dimethylpurine-2,6-dione
CID 159856248
8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
CID 6448976

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide (CID 142762775) is 2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide is CCn1c(=O)c2c(nc(/C=C/c3ccc(OCC(=O)NCCCN4CCOCC4)c(OC)c3)n2C)n(CC)c1=O.
What is the InChIKey of 2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is GSJLOYDRMMZOIY-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H38N6O6/c1-5-33-26-25(27(36)34(6-2)28(33)37)31(3)23(30-26)11-9-20-8-10-21(22(18-20)38-4)40-19-24(35)29-12-7-13-32-14-16-39-17-15-32/h8-11,18H,5-7,12-17,19H2,1-4H3,(H,29,35)/b11-9+.
What are the key properties of 2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide?
2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 554.65 g/mol, XLogP of 1.33, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 142762775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).