2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate

C47H72N4O13 — CID 87902561

IUPAC2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)/C=C/c1cccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)c1
InChIInChI=1S/C47H72N4O13/c1-55-17-18-56-19-20-57-21-22-58-23-24-59-25-26-60-27-28-61-29-30-62-31-32-63-33-34-64-42(52)16-15-38-13-8-14-41(35-38)44-48-43-45(49-44)50(36-39-9-4-2-5-10-39)47(54)51(46(43)53)37-40-11-6-3-7-12-40/h8,13-16,35,39-40H,2-7,9-12,17-34,36-37H2,1H3,(H,48,49)/b16-15+
InChIKeyXHIZUEFKHPYLOX-FOCLMDBBSA-N
MW901.11 g/mol
LogP5.05
Rot. Bonds34

About 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate

2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate (PubChem CID 87902561) has the molecular formula C47H72N4O13 and a molecular weight of 901.11 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate
PubChem CID87902561
Molecular FormulaC47H72N4O13
Molecular Weight901.11 g/mol
Exact Mass900.51
IUPAC Name2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)/C=C/c1cccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)c1
InChIInChI=1S/C47H72N4O13/c1-55-17-18-56-19-20-57-21-22-58-23-24-59-25-26-60-27-28-61-29-30-62-31-32-63-33-34-64-42(52)16-15-38-13-8-14-41(35-38)44-48-43-45(49-44)50(36-39-9-4-2-5-10-39)47(54)51(46(43)53)37-40-11-6-3-7-12-40/h8,13-16,35,39-40H,2-7,9-12,17-34,36-37H2,1H3,(H,48,49)/b16-15+
InChIKeyXHIZUEFKHPYLOX-FOCLMDBBSA-N
XLogP5.05
TPSA182.05 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.11
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate 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 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate?
The IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate (CID 87902561) is 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate is COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)/C=C/c1cccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)c1.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate?
The InChIKey is XHIZUEFKHPYLOX-FOCLMDBBSA-N. The full InChI is InChI=1S/C47H72N4O13/c1-55-17-18-56-19-20-57-21-22-58-23-24-59-25-26-60-27-28-61-29-30-62-31-32-63-33-34-64-42(52)16-15-38-13-8-14-41(35-38)44-48-43-45(49-44)50(36-39-9-4-2-5-10-39)47(54)51(46(43)53)37-40-11-6-3-7-12-40/h8,13-16,35,39-40H,2-7,9-12,17-34,36-37H2,1H3,(H,48,49)/b16-15+.
What are the key properties of 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate?
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate has a molecular weight of 901.11 g/mol, XLogP of 5.05, 34 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (E)-3-[3-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 87902561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).