7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione

C24H34N5O4+ — CID 73327935

IUPAC7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione
SMILESCc1ccc(OCC(O)CN2/C(=[N+]3\CCCC(C)C3)N=C3C2C(=O)N(C)C(=O)N3C)cc1C
InChIInChI=1S/C24H34N5O4/c1-15-7-6-10-28(12-15)23-25-21-20(22(31)27(5)24(32)26(21)4)29(23)13-18(30)14-33-19-9-8-16(2)17(3)11-19/h8-9,11,15,18,20,30H,6-7,10,12-14H2,1-5H3/q+1
InChIKeyUQYLUENLLISXKE-UHFFFAOYSA-N
MW456.57 g/mol
LogP1.45
Rot. Bonds5

About 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione

7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione (PubChem CID 73327935) has the molecular formula C24H34N5O4+ and a molecular weight of 456.57 g/mol. Its IUPAC name is 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione.

Molecular Properties

Compound Name7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione
PubChem CID73327935
Molecular FormulaC24H34N5O4+
Molecular Weight456.57 g/mol
Exact Mass456.26
IUPAC Name7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione
SMILESCc1ccc(OCC(O)CN2/C(=[N+]3\CCCC(C)C3)N=C3C2C(=O)N(C)C(=O)N3C)cc1C
InChIInChI=1S/C24H34N5O4/c1-15-7-6-10-28(12-15)23-25-21-20(22(31)27(5)24(32)26(21)4)29(23)13-18(30)14-33-19-9-8-16(2)17(3)11-19/h8-9,11,15,18,20,30H,6-7,10,12-14H2,1-5H3/q+1
InChIKeyUQYLUENLLISXKE-UHFFFAOYSA-N
XLogP1.45
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione
CID 73328934
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78212709
8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione
CID 78212711
8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 73327642
7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74609694
7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73327638
1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
CID 21237821
8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327828
(2S)-1-(3,4-dimethylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 11869840
1-(3,4-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2881965
1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 16800327
1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78206274

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione?
The IUPAC name of 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione (CID 73327935) is 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione.
What is the SMILES notation for 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione?
The canonical SMILES for 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione is Cc1ccc(OCC(O)CN2/C(=[N+]3\CCCC(C)C3)N=C3C2C(=O)N(C)C(=O)N3C)cc1C.
What is the InChIKey of 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione?
The InChIKey is UQYLUENLLISXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N5O4/c1-15-7-6-10-28(12-15)23-25-21-20(22(31)27(5)24(32)26(21)4)29(23)13-18(30)14-33-19-9-8-16(2)17(3)11-19/h8-9,11,15,18,20,30H,6-7,10,12-14H2,1-5H3/q+1.
What are the key properties of 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione?
7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione has a molecular weight of 456.57 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione is sourced from PubChem (CID 73327935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).