7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione

C20H26N5O3+ — CID 74609694

IUPAC7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESCN1C(=O)C2C(=NC(=[N+]3CCCCC3)N2CC(O)c2ccccc2)N(C)C1=O
InChIInChI=1S/C20H26N5O3/c1-22-17-16(18(27)23(2)20(22)28)25(13-15(26)14-9-5-3-6-10-14)19(21-17)24-11-7-4-8-12-24/h3,5-6,9-10,15-16,26H,4,7-8,11-13H2,1-2H3/q+1
InChIKeyAKYXLCJLJQFUPS-UHFFFAOYSA-N
MW384.46 g/mol
LogP0.88
Rot. Bonds3

About 7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione

7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione (PubChem CID 74609694) has the molecular formula C20H26N5O3+ and a molecular weight of 384.46 g/mol. Its IUPAC name is 7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
PubChem CID74609694
Molecular FormulaC20H26N5O3+
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESCN1C(=O)C2C(=NC(=[N+]3CCCCC3)N2CC(O)c2ccccc2)N(C)C1=O
InChIInChI=1S/C20H26N5O3/c1-22-17-16(18(27)23(2)20(22)28)25(13-15(26)14-9-5-3-6-10-14)19(21-17)24-11-7-4-8-12-24/h3,5-6,9-10,15-16,26H,4,7-8,11-13H2,1-2H3/q+1
InChIKeyAKYXLCJLJQFUPS-UHFFFAOYSA-N
XLogP0.88
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78206274
1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione
CID 78343082
ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate
CID 78356655
[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium
CID 73328331
methyl 2-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-5H-purin-8-ylidene]piperidin-1-ium-3-yl]carbamoyl]benzoate
CID 138059418
1-ethyl-4-(2-hydroxy-2-phenylethyl)piperazine-2,3-dione
CID 60886984
1,3-bis(2-hydroxy-2-phenylethyl)-5,5-dimethyl-6-propan-2-yl-1,3-diazinane-2,4-dione
CID 21434679
1-[(2S)-2-hydroxy-2-phenylethyl]pyridin-2-one
CID 36689704
3-butyl-9-(furan-2-ylmethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione
CID 167999638
2-(9-benzyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-3-yl)acetamide
CID 73280970
6-(2-fluorophenyl)-2-(2-hydroxy-2-phenylethyl)pyridazin-3-one
CID 110928593
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 78212941

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione (CID 74609694) is 7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione is CN1C(=O)C2C(=NC(=[N+]3CCCCC3)N2CC(O)c2ccccc2)N(C)C1=O.
What is the InChIKey of 7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The InChIKey is AKYXLCJLJQFUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N5O3/c1-22-17-16(18(27)23(2)20(22)28)25(13-15(26)14-9-5-3-6-10-14)19(21-17)24-11-7-4-8-12-24/h3,5-6,9-10,15-16,26H,4,7-8,11-13H2,1-2H3/q+1.
What are the key properties of 7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione?
7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione has a molecular weight of 384.46 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione is sourced from PubChem (CID 74609694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).