(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide

C47H65N5O9 — CID 10234562

IUPAC(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)cc1)NCCOCCOCCOCCOCCOCCOCc1ccccc1
InChIInChI=1S/C47H65N5O9/c53-42(48-22-23-56-24-25-57-26-27-58-28-29-59-30-31-60-32-33-61-36-40-14-8-3-9-15-40)21-18-37-16-19-41(20-17-37)44-49-43-45(50-44)51(34-38-10-4-1-5-11-38)47(55)52(46(43)54)35-39-12-6-2-7-13-39/h3,8-9,14-21,38-39H,1-2,4-7,10-13,22-36H2,(H,48,53)(H,49,50)/b21-18+
InChIKeyKEJILXPILOAWSU-DYTRJAOYSA-N
MW844.06 g/mol
LogP6.14
Rot. Bonds27

About (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide

(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide (PubChem CID 10234562) has the molecular formula C47H65N5O9 and a molecular weight of 844.06 g/mol. Its IUPAC name is (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide
PubChem CID10234562
Molecular FormulaC47H65N5O9
Molecular Weight844.06 g/mol
Exact Mass843.48
IUPAC Name(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)cc1)NCCOCCOCCOCCOCCOCCOCc1ccccc1
InChIInChI=1S/C47H65N5O9/c53-42(48-22-23-56-24-25-57-26-27-58-28-29-59-30-31-60-32-33-61-36-40-14-8-3-9-15-40)21-18-37-16-19-41(20-17-37)44-49-43-45(50-44)51(34-38-10-4-1-5-11-38)47(55)52(46(43)54)35-39-12-6-2-7-13-39/h3,8-9,14-21,38-39H,1-2,4-7,10-13,22-36H2,(H,48,53)(H,49,50)/b21-18+
InChIKeyKEJILXPILOAWSU-DYTRJAOYSA-N
XLogP6.14
TPSA157.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.06
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide (CID 10234562) is (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2nc3c([nH]2)c(=O)n(CC2CCCCC2)c(=O)n3CC2CCCCC2)cc1)NCCOCCOCCOCCOCCOCCOCc1ccccc1.
What is the InChIKey of (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide?
The InChIKey is KEJILXPILOAWSU-DYTRJAOYSA-N. The full InChI is InChI=1S/C47H65N5O9/c53-42(48-22-23-56-24-25-57-26-27-58-28-29-59-30-31-60-32-33-61-36-40-14-8-3-9-15-40)21-18-37-16-19-41(20-17-37)44-49-43-45(50-44)51(34-38-10-4-1-5-11-38)47(55)52(46(43)54)35-39-12-6-2-7-13-39/h3,8-9,14-21,38-39H,1-2,4-7,10-13,22-36H2,(H,48,53)(H,49,50)/b21-18+.
What are the key properties of (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide?
(E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide has a molecular weight of 844.06 g/mol, XLogP of 6.14, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1,3-bis(cyclohexylmethyl)-2,6-dioxo-7H-purin-8-yl]phenyl]-N-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide is sourced from PubChem (CID 10234562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).