1,3-dimethyl-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]purin-3-ium-2,6-dione

C20H22N5O4+ — CID 118986889

IUPAC1,3-dimethyl-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]purin-3-ium-2,6-dione
SMILESCN1C(=O)C2=NC(c3cccc(OCC(=O)N4CCCCC4)c3)=NC2=[N+](C)C1=O
InChIInChI=1S/C20H22N5O4/c1-23-18-16(19(27)24(2)20(23)28)21-17(22-18)13-7-6-8-14(11-13)29-12-15(26)25-9-4-3-5-10-25/h6-8,11H,3-5,9-10,12H2,1-2H3/q+1
InChIKeyBHQFIMHYYAWJIQ-UHFFFAOYSA-N
MW396.43 g/mol
LogP0.91
Rot. Bonds4

About 1,3-dimethyl-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]purin-3-ium-2,6-dione

1,3-dimethyl-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]purin-3-ium-2,6-dione (PubChem CID 118986889) has the molecular formula C20H22N5O4+ and a molecular weight of 396.43 g/mol. Its IUPAC name is 1,3-dimethyl-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]purin-3-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]purin-3-ium-2,6-dione
PubChem CID118986889
Molecular FormulaC20H22N5O4+
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name1,3-dimethyl-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]purin-3-ium-2,6-dione
SMILESCN1C(=O)C2=NC(c3cccc(OCC(=O)N4CCCCC4)c3)=NC2=[N+](C)C1=O
InChIInChI=1S/C20H22N5O4/c1-23-18-16(19(27)24(2)20(23)28)21-17(22-18)13-7-6-8-14(11-13)29-12-15(26)25-9-4-3-5-10-25/h6-8,11H,3-5,9-10,12H2,1-2H3/q+1
InChIKeyBHQFIMHYYAWJIQ-UHFFFAOYSA-N
XLogP0.91
TPSA94.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-8-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]purin-3-ium-2,6-dione
CID 118986888
2-[3-[6-(4-hydroxy-3-methylphenyl)pyrimidin-4-yl]phenoxy]-1-piperidin-1-ylethanone
CID 141271807
2-(3-hydroxyphenoxy)-1-piperidin-1-ylethanone
CID 43143553
2-[3-[(1R)-1-aminoethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 30118492
methyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 112786434
2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone
CID 60906670
2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440445
2-methyl-N-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]propanamide
CID 18870129
2-[3-(1-methylpyrazol-4-yl)phenoxy]-1-morpholin-4-ylethanone
CID 91027875
2-[3-(2-aminoethylamino)phenoxy]-1-pyrrolidin-1-ylethanone
CID 117097629
2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
2-[3-(2-aminobutyl)phenoxy]-1-piperidin-1-ylethanone
CID 60906554

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]purin-3-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]purin-3-ium-2,6-dione (CID 118986889) is 1,3-dimethyl-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]purin-3-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]purin-3-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]purin-3-ium-2,6-dione is CN1C(=O)C2=NC(c3cccc(OCC(=O)N4CCCCC4)c3)=NC2=[N+](C)C1=O.
What is the InChIKey of 1,3-dimethyl-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]purin-3-ium-2,6-dione?
The InChIKey is BHQFIMHYYAWJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N5O4/c1-23-18-16(19(27)24(2)20(23)28)21-17(22-18)13-7-6-8-14(11-13)29-12-15(26)25-9-4-3-5-10-25/h6-8,11H,3-5,9-10,12H2,1-2H3/q+1.
What are the key properties of 1,3-dimethyl-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]purin-3-ium-2,6-dione?
1,3-dimethyl-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]purin-3-ium-2,6-dione has a molecular weight of 396.43 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]purin-3-ium-2,6-dione is sourced from PubChem (CID 118986889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).