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

C16H24N7O3+ — CID 73329036

IUPAC3,7,9-trimethyl-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+](C1)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C16H24N7O3/c1-11-10-22-12-13(19(2)16(25)20(3)14(12)24)17-15(22)23(18-11)5-4-21-6-8-26-9-7-21/h12H,4-10H2,1-3H3/q+1
InChIKeyPHYDROHXRJRBCC-UHFFFAOYSA-N
MW362.41 g/mol
LogP-1.32
Rot. Bonds3

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

3,7,9-trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73329036) has the molecular formula C16H24N7O3+ and a molecular weight of 362.41 g/mol. Its IUPAC name is 3,7,9-trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name3,7,9-trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73329036
Molecular FormulaC16H24N7O3+
Molecular Weight362.41 g/mol
Exact Mass362.19
IUPAC Name3,7,9-trimethyl-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+](C1)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C16H24N7O3/c1-11-10-22-12-13(19(2)16(25)20(3)14(12)24)17-15(22)23(18-11)5-4-21-6-8-26-9-7-21/h12H,4-10H2,1-3H3/q+1
InChIKeyPHYDROHXRJRBCC-UHFFFAOYSA-N
XLogP-1.32
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,9-dimethyl-1-(2-morpholin-4-ylethyl)-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999423
1-butyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999344
1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999674
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999555
3,9-dimethyl-1-(2-piperidin-1-ylethyl)-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999422
2-(3,7,9-trimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetic acid
CID 167999361
1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999435
1-ethyl-3,9-dimethyl-7-(2-methylprop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167998156
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78202843
7-butyl-3,9-dimethyl-1-(2-methylprop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999438
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-propyl-5H-purin-7-ium-2,6-dione
CID 74770872
3-tert-butyl-7,9-dimethyl-1-(2-methylprop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999388

Frequently Asked Questions

What is the IUPAC name of 3,7,9-trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 3,7,9-trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73329036) is 3,7,9-trimethyl-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 3,7,9-trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 3,7,9-trimethyl-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+](C1)C1C(=O)N(C)C(=O)N(C)C1=N2.
What is the InChIKey of 3,7,9-trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is PHYDROHXRJRBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N7O3/c1-11-10-22-12-13(19(2)16(25)20(3)14(12)24)17-15(22)23(18-11)5-4-21-6-8-26-9-7-21/h12H,4-10H2,1-3H3/q+1.
What are the key properties of 3,7,9-trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3,7,9-trimethyl-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 362.41 g/mol, XLogP of -1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,9-trimethyl-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 73329036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).