2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate

C54H85N5O14 — CID 91406260

IUPAC2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C=Cc1ccc(-c2nc3c(c(=O)n(CC4CCCCC4)c(=O)n3CC3CCCCC3)n2CCCN2CCOCC2)cc1
InChIInChI=1S/C54H85N5O14/c1-63-25-26-65-27-28-66-29-30-67-31-32-68-33-34-69-35-36-70-37-38-71-39-40-72-41-42-73-49(60)18-15-45-13-16-48(17-14-45)51-55-52-50(57(51)20-8-19-56-21-23-64-24-22-56)53(61)59(44-47-11-6-3-7-12-47)54(62)58(52)43-46-9-4-2-5-10-46/h13-18,46-47H,2-12,19-44H2,1H3
InChIKeySQCSGBOMERLPIR-UHFFFAOYSA-N
MW1028.29 g/mol
LogP5.25
Rot. Bonds38

About 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate

2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate (PubChem CID 91406260) has the molecular formula C54H85N5O14 and a molecular weight of 1028.29 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-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 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate
PubChem CID91406260
Molecular FormulaC54H85N5O14
Molecular Weight1028.29 g/mol
Exact Mass1027.61
IUPAC Name2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C=Cc1ccc(-c2nc3c(c(=O)n(CC4CCCCC4)c(=O)n3CC3CCCCC3)n2CCCN2CCOCC2)cc1
InChIInChI=1S/C54H85N5O14/c1-63-25-26-65-27-28-66-29-30-67-31-32-68-33-34-69-35-36-70-37-38-71-39-40-72-41-42-73-49(60)18-15-45-13-16-48(17-14-45)51-55-52-50(57(51)20-8-19-56-21-23-64-24-22-56)53(61)59(44-47-11-6-3-7-12-47)54(62)58(52)43-46-9-4-2-5-10-46/h13-18,46-47H,2-12,19-44H2,1H3
InChIKeySQCSGBOMERLPIR-UHFFFAOYSA-N
XLogP5.25
TPSA183.66 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.29
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate with MolForge

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Related Compounds

(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-propylpurin-8-yl]phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 157085611
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[3-(cyclohexylmethyl)-7-methyl-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate
CID 91234305
(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]phenyl]prop-2-enoic acid
CID 23501936
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
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-(1-cyclohexyl-3,9-dimethyl-2,6-dioxopurin-8-yl)phenyl]prop-2-enoate
CID 91060756
3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoyl chloride
CID 90994102
ethyl (E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoate
CID 23150314
ethyl 3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 69299982
(E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 157333043
6-amino-3-(2-methoxyethyl)-1-(3-morpholin-4-ylpropyl)quinazoline-2,4-dione
CID 168952908
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
1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate
CID 78155177

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 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-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 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate (CID 91406260) is 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-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 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-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 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate is COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C=Cc1ccc(-c2nc3c(c(=O)n(CC4CCCCC4)c(=O)n3CC3CCCCC3)n2CCCN2CCOCC2)cc1.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate?
The InChIKey is SQCSGBOMERLPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H85N5O14/c1-63-25-26-65-27-28-66-29-30-67-31-32-68-33-34-69-35-36-70-37-38-71-39-40-72-41-42-73-49(60)18-15-45-13-16-48(17-14-45)51-55-52-50(57(51)20-8-19-56-21-23-64-24-22-56)53(61)59(44-47-11-6-3-7-12-47)54(62)58(52)43-46-9-4-2-5-10-46/h13-18,46-47H,2-12,19-44H2,1H3.
What are the key properties of 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate?
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate has a molecular weight of 1028.29 g/mol, XLogP of 5.25, 38 rotatable bonds, 0 hydrogen bond donors, and 19 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 3-[4-[1,3-bis(cyclohexylmethyl)-7-(3-morpholin-4-ylpropyl)-2,6-dioxopurin-8-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 91406260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).