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

C17H26N7O2+ — CID 73258148

IUPAC3,7,9-trimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(CCN2CCCCC2)C2=[N+](C1)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C17H26N7O2/c1-12-11-23-13-14(20(2)17(26)21(3)15(13)25)18-16(23)24(19-12)10-9-22-7-5-4-6-8-22/h13H,4-11H2,1-3H3/q+1
InChIKeySAKUUSPLRSODOC-UHFFFAOYSA-N
MW360.44 g/mol
LogP-0.16
Rot. Bonds3

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

3,7,9-trimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73258148) has the molecular formula C17H26N7O2+ and a molecular weight of 360.44 g/mol. Its IUPAC name is 3,7,9-trimethyl-1-(2-piperidin-1-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-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73258148
Molecular FormulaC17H26N7O2+
Molecular Weight360.44 g/mol
Exact Mass360.21
IUPAC Name3,7,9-trimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(CCN2CCCCC2)C2=[N+](C1)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C17H26N7O2/c1-12-11-23-13-14(20(2)17(26)21(3)15(13)25)18-16(23)24(19-12)10-9-22-7-5-4-6-8-22/h13H,4-11H2,1-3H3/q+1
InChIKeySAKUUSPLRSODOC-UHFFFAOYSA-N
XLogP-0.16
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 5-0.16
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

N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
CID 67592024
1,3-dimethyl-7-(2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157699
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
9-Cyclohexyl-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276748
9-Cyclohexyl-1,7-dimethyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73279159
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
1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 73280405
1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione
CID 73283410
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

Frequently Asked Questions

What is the IUPAC name of 3,7,9-trimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 3,7,9-trimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73258148) is 3,7,9-trimethyl-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 3,7,9-trimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 3,7,9-trimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CC1=NN(CCN2CCCCC2)C2=[N+](C1)C1C(=O)N(C)C(=O)N(C)C1=N2.
What is the InChIKey of 3,7,9-trimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is SAKUUSPLRSODOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N7O2/c1-12-11-23-13-14(20(2)17(26)21(3)15(13)25)18-16(23)24(19-12)10-9-22-7-5-4-6-8-22/h13H,4-11H2,1-3H3/q+1.
What are the key properties of 3,7,9-trimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3,7,9-trimethyl-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 360.44 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,9-trimethyl-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 73258148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).