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

C20H32N7O2+ — CID 73326805

IUPAC3-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
SMILESCN1C(=O)C2C(=NC3=[N+]2CC(C(C)(C)C)=NN3CCN2CCCCC2)N(C)C1=O
InChIInChI=1S/C20H32N7O2/c1-20(2,3)14-13-26-15-16(23(4)19(29)24(5)17(15)28)21-18(26)27(22-14)12-11-25-9-7-6-8-10-25/h15H,6-13H2,1-5H3/q+1
InChIKeyPPVNEKHCCJKDMQ-UHFFFAOYSA-N
MW402.52 g/mol
LogP0.86
Rot. Bonds3

About 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

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 (PubChem CID 73326805) has the molecular formula C20H32N7O2+ and a molecular weight of 402.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID73326805
Molecular FormulaC20H32N7O2+
Molecular Weight402.52 g/mol
Exact Mass402.26
IUPAC Name3-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
SMILESCN1C(=O)C2C(=NC3=[N+]2CC(C(C)(C)C)=NN3CCN2CCCCC2)N(C)C1=O
InChIInChI=1S/C20H32N7O2/c1-20(2,3)14-13-26-15-16(23(4)19(29)24(5)17(15)28)21-18(26)27(22-14)12-11-25-9-7-6-8-10-25/h15H,6-13H2,1-5H3/q+1
InChIKeyPPVNEKHCCJKDMQ-UHFFFAOYSA-N
XLogP0.86
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
3,9-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
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-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
1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 73327312
1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione
CID 73327313
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C2C(=NC3=[N+]2CC(C(C)(C)C)=NN3CCN2CCCCC2)N(C)C1=O.
What is the InChIKey of 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?
The InChIKey is PPVNEKHCCJKDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N7O2/c1-20(2,3)14-13-26-15-16(23(4)19(29)24(5)17(15)28)21-18(26)27(22-14)12-11-25-9-7-6-8-10-25/h15H,6-13H2,1-5H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 402.52 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73326805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).