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

C22H35N8O4+ — CID 73284017

IUPAC3,4,9-trimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(CCN2CCOCC2)C2=[N+](C1C)C1C(=O)N(CCN3CCOCC3)C(=O)N(C)C1=N2
InChIInChI=1S/C22H35N8O4/c1-16-17(2)30-18-19(23-21(30)29(24-16)7-5-27-10-14-34-15-11-27)25(3)22(32)28(20(18)31)6-4-26-8-12-33-13-9-26/h17-18H,4-15H2,1-3H3/q+1
InChIKeyVDVBCQYSZYHNRV-UHFFFAOYSA-N
MW475.57 g/mol
LogP-1.23
Rot. Bonds6

About 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

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 (PubChem CID 73284017) has the molecular formula C22H35N8O4+ and a molecular weight of 475.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4,9-trimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73284017
Molecular FormulaC22H35N8O4+
Molecular Weight475.57 g/mol
Exact Mass475.28
IUPAC Name3,4,9-trimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(CCN2CCOCC2)C2=[N+](C1C)C1C(=O)N(CCN3CCOCC3)C(=O)N(C)C1=N2
InChIInChI=1S/C22H35N8O4/c1-16-17(2)30-18-19(23-21(30)29(24-16)7-5-27-10-14-34-15-11-27)25(3)22(32)28(20(18)31)6-4-26-8-12-33-13-9-26/h17-18H,4-15H2,1-3H3/q+1
InChIKeyVDVBCQYSZYHNRV-UHFFFAOYSA-N
XLogP-1.23
TPSA96.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 5-1.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3,9-Dimethyl-1,7-bis(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73284324
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
3,4,9-Trimethyl-1,7-bis(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73326816
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-morpholin-4-ylethyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73328027
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
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
3,9-Dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329038
8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 74580979
7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74681431
ethyl 4-[[1,3-dimethyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74740373

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=NN(CCN2CCOCC2)C2=[N+](C1C)C1C(=O)N(CCN3CCOCC3)C(=O)N(C)C1=N2.
What is the InChIKey of 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?
The InChIKey is VDVBCQYSZYHNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N8O4/c1-16-17(2)30-18-19(23-21(30)29(24-16)7-5-27-10-14-34-15-11-27)25(3)22(32)28(20(18)31)6-4-26-8-12-33-13-9-26/h17-18H,4-15H2,1-3H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 475.57 g/mol, XLogP of -1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73284017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).