(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

C50H80N4O14 — CID 157085611

IUPAC(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
SMILESCCCn1c(-c2ccc(/C=C/C(=O)O)cc2)nc2c1c(=O)n(CC1CCCCC1)c(=O)n2CC1CCCCC1.COCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChIInChI=1S/C31H40N4O4.C19H40O10/c1-2-19-33-27-29(32-28(33)25-16-13-22(14-17-25)15-18-26(36)37)34(20-23-9-5-3-6-10-23)31(39)35(30(27)38)21-24-11-7-4-8-12-24;1-21-4-5-23-8-9-25-12-13-27-16-17-29-19-18-28-15-14-26-11-10-24-7-6-22-3-2-20/h13-18,23-24H,2-12,19-21H2,1H3,(H,36,37);20H,2-19H2,1H3/b18-15+;
InChIKeyAEAYZIMASHXPSM-FLNCGGNMSA-N
MW961.20 g/mol
LogP5.45
Rot. Bonds35

About (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

(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 (PubChem CID 157085611) has the molecular formula C50H80N4O14 and a molecular weight of 961.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157085611
Molecular FormulaC50H80N4O14
Molecular Weight961.20 g/mol
Exact Mass960.57
IUPAC Name(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
SMILESCCCn1c(-c2ccc(/C=C/C(=O)O)cc2)nc2c1c(=O)n(CC1CCCCC1)c(=O)n2CC1CCCCC1.COCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChIInChI=1S/C31H40N4O4.C19H40O10/c1-2-19-33-27-29(32-28(33)25-16-13-22(14-17-25)15-18-26(36)37)34(20-23-9-5-3-6-10-23)31(39)35(30(27)38)21-24-11-7-4-8-12-24;1-21-4-5-23-8-9-25-12-13-27-16-17-29-19-18-28-15-14-26-11-10-24-7-6-22-3-2-20/h13-18,23-24H,2-12,19-21H2,1H3,(H,36,37);20H,2-19H2,1H3/b18-15+;
InChIKeyAEAYZIMASHXPSM-FLNCGGNMSA-N
XLogP5.45
TPSA202.42 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.20
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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-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 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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCn1c(-c2ccc(/C=C/C(=O)O)cc2)nc2c1c(=O)n(CC1CCCCC1)c(=O)n2CC1CCCCC1.COCCOCCOCCOCCOCCOCCOCCOCCOCCO.
What is the InChIKey of (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?
The InChIKey is AEAYZIMASHXPSM-FLNCGGNMSA-N. The full InChI is InChI=1S/C31H40N4O4.C19H40O10/c1-2-19-33-27-29(32-28(33)25-16-13-22(14-17-25)15-18-26(36)37)34(20-23-9-5-3-6-10-23)31(39)35(30(27)38)21-24-11-7-4-8-12-24;1-21-4-5-23-8-9-25-12-13-27-16-17-29-19-18-28-15-14-26-11-10-24-7-6-22-3-2-20/h13-18,23-24H,2-12,19-21H2,1H3,(H,36,37);20H,2-19H2,1H3/b18-15+;.
What are the key properties of (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?
(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 has a molecular weight of 961.20 g/mol, XLogP of 5.45, 35 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157085611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).