7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione

C17H28N5O3+ — CID 74474027

IUPAC7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCCOCC[N+]1=C(CN2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H28N5O3/c1-4-25-11-10-22-13(12-21-8-6-5-7-9-21)18-15-14(22)16(23)20(3)17(24)19(15)2/h14H,4-12H2,1-3H3/q+1
InChIKeyVLPLHQKPVSZSBC-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.22
Rot. Bonds6

About 7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione

7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 74474027) has the molecular formula C17H28N5O3+ and a molecular weight of 350.44 g/mol. Its IUPAC name is 7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
PubChem CID74474027
Molecular FormulaC17H28N5O3+
Molecular Weight350.44 g/mol
Exact Mass350.22
IUPAC Name7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCCOCC[N+]1=C(CN2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H28N5O3/c1-4-25-11-10-22-13(12-21-8-6-5-7-9-21)18-15-14(22)16(23)20(3)17(24)19(15)2/h14H,4-12H2,1-3H3/q+1
InChIKeyVLPLHQKPVSZSBC-UHFFFAOYSA-N
XLogP0.22
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(1,1-Difluoro-2-morpholin-4-yl-2-oxoethyl)-3,7-dimethyl-1-(5-oxohexyl)-4,5-dihydropurine-2,6-dione
CID 134849760
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
CID 67592024
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
1,3-dimethyl-7-(2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157699
9-Cyclohexyl-1-methyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276752
9-Cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73279154
1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 73280405
methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 73282323
2-[3-Methyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 73282370
1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione
CID 73283410
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 73326983

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione (CID 74474027) is 7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione is CCOCC[N+]1=C(CN2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is VLPLHQKPVSZSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N5O3/c1-4-25-11-10-22-13(12-21-8-6-5-7-9-21)18-15-14(22)16(23)20(3)17(24)19(15)2/h14H,4-12H2,1-3H3/q+1.
What are the key properties of 7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 350.44 g/mol, XLogP of 0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyethyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74474027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).