6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one

C17H15N5O3 — CID 126504755

IUPAC6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one
SMILESCCOc1ncnc2[nH]c(=O)n(-c3ccc4ncc(OC)cc4c3)c12
InChIInChI=1S/C17H15N5O3/c1-3-25-16-14-15(19-9-20-16)21-17(23)22(14)11-4-5-13-10(6-11)7-12(24-2)8-18-13/h4-9H,3H2,1-2H3,(H,19,20,21,23)
InChIKeyNCKHNIURPREVMI-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.06
Rot. Bonds4

About 6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one

6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one (PubChem CID 126504755) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one.

Molecular Properties

Compound Name6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one
PubChem CID126504755
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one
SMILESCCOc1ncnc2[nH]c(=O)n(-c3ccc4ncc(OC)cc4c3)c12
InChIInChI=1S/C17H15N5O3/c1-3-25-16-14-15(19-9-20-16)21-17(23)22(14)11-4-5-13-10(6-11)7-12(24-2)8-18-13/h4-9H,3H2,1-2H3,(H,19,20,21,23)
InChIKeyNCKHNIURPREVMI-UHFFFAOYSA-N
XLogP2.06
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one?
The IUPAC name of 6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one (CID 126504755) is 6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one.
What is the SMILES notation for 6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one?
The canonical SMILES for 6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one is CCOc1ncnc2[nH]c(=O)n(-c3ccc4ncc(OC)cc4c3)c12.
What is the InChIKey of 6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one?
The InChIKey is NCKHNIURPREVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-3-25-16-14-15(19-9-20-16)21-17(23)22(14)11-4-5-13-10(6-11)7-12(24-2)8-18-13/h4-9H,3H2,1-2H3,(H,19,20,21,23).
What are the key properties of 6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one?
6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one has a molecular weight of 337.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-7-(3-methoxyquinolin-6-yl)-9H-purin-8-one is sourced from PubChem (CID 126504755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).