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

C19H30N7O3+ — CID 73326806

IUPAC3-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
SMILESCN1C(=O)C2C(=NC3=[N+]2CC(C(C)(C)C)=NN3CCN2CCOCC2)N(C)C1=O
InChIInChI=1S/C19H30N7O3/c1-19(2,3)13-12-25-14-15(22(4)18(28)23(5)16(14)27)20-17(25)26(21-13)7-6-24-8-10-29-11-9-24/h14H,6-12H2,1-5H3/q+1
InChIKeyRRGPBIMFEODHBR-UHFFFAOYSA-N
MW404.50 g/mol
LogP-0.29
Rot. Bonds3

About 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

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 (PubChem CID 73326806) has the molecular formula C19H30N7O3+ and a molecular weight of 404.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID73326806
Molecular FormulaC19H30N7O3+
Molecular Weight404.50 g/mol
Exact Mass404.24
IUPAC Name3-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
SMILESCN1C(=O)C2C(=NC3=[N+]2CC(C(C)(C)C)=NN3CCN2CCOCC2)N(C)C1=O
InChIInChI=1S/C19H30N7O3/c1-19(2,3)13-12-25-14-15(22(4)18(28)23(5)16(14)27)20-17(25)26(21-13)7-6-24-8-10-29-11-9-24/h14H,6-12H2,1-5H3/q+1
InChIKeyRRGPBIMFEODHBR-UHFFFAOYSA-N
XLogP-0.29
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
1-(3,3-Dimethyl-2-oxobutyl)-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280323
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
1-(3,3-Dimethyl-2-oxobutyl)-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73326777
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-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73326805
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C2C(=NC3=[N+]2CC(C(C)(C)C)=NN3CCN2CCOCC2)N(C)C1=O.
What is the InChIKey of 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?
The InChIKey is RRGPBIMFEODHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N7O3/c1-19(2,3)13-12-25-14-15(22(4)18(28)23(5)16(14)27)20-17(25)26(21-13)7-6-24-8-10-29-11-9-24/h14H,6-12H2,1-5H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 404.50 g/mol, XLogP of -0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73326806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).