3,4,7,9-tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C17H26N7O3+ — CID 73329037

IUPAC3,4,7,9-tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(CCN2CCOCC2)C2=[N+](C1C)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C17H26N7O3/c1-11-12(2)24-13-14(20(3)17(26)21(4)15(13)25)18-16(24)23(19-11)6-5-22-7-9-27-10-8-22/h12-13H,5-10H2,1-4H3/q+1
InChIKeyMOBXQRRUTCFANP-UHFFFAOYSA-N
MW376.44 g/mol
LogP-0.93
Rot. Bonds3

About 3,4,7,9-tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

3,4,7,9-tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73329037) has the molecular formula C17H26N7O3+ and a molecular weight of 376.44 g/mol. Its IUPAC name is 3,4,7,9-tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name3,4,7,9-tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73329037
Molecular FormulaC17H26N7O3+
Molecular Weight376.44 g/mol
Exact Mass376.21
IUPAC Name3,4,7,9-tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(CCN2CCOCC2)C2=[N+](C1C)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C17H26N7O3/c1-11-12(2)24-13-14(20(3)17(26)21(4)15(13)25)18-16(24)23(19-11)6-5-22-7-9-27-10-8-22/h12-13H,5-10H2,1-4H3/q+1
InChIKeyMOBXQRRUTCFANP-UHFFFAOYSA-N
XLogP-0.93
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,4,7,9-tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione with MolForge

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Related Compounds

1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
3,7,9-Trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73257871
3,7,9-Trimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73258148
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
1-Ethyl-3,4,9-trimethyl-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280322
3,4,9-Trimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73284017
3,4,7,9-Tetramethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73326778
3-Tert-butyl-7,9-dimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73326806
3,4,7,9-Tetramethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73327417
7-Butyl-1-(2-ethoxyethyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73327999
Ethyl 2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetate
CID 73328000
3,9-Dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73328007

Frequently Asked Questions

What is the IUPAC name of 3,4,7,9-tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 3,4,7,9-tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73329037) is 3,4,7,9-tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 3,4,7,9-tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 3,4,7,9-tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CC1=NN(CCN2CCOCC2)C2=[N+](C1C)C1C(=O)N(C)C(=O)N(C)C1=N2.
What is the InChIKey of 3,4,7,9-tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is MOBXQRRUTCFANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N7O3/c1-11-12(2)24-13-14(20(3)17(26)21(4)15(13)25)18-16(24)23(19-11)6-5-22-7-9-27-10-8-22/h12-13H,5-10H2,1-4H3/q+1.
What are the key properties of 3,4,7,9-tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3,4,7,9-tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 376.44 g/mol, XLogP of -0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7,9-tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 73329037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).