2-[1,3-dimethyl-2,6-dioxo-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-7-yl]acetamide

C15H23N6O3+ — CID 78208138

IUPAC2-[1,3-dimethyl-2,6-dioxo-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-7-yl]acetamide
SMILESCN1C(=O)C2C(=NC(CN3CCCCC3)=[N+]2CC(N)=O)N(C)C1=O
InChIInChI=1S/C15H22N6O3/c1-18-13-12(14(23)19(2)15(18)24)21(8-10(16)22)11(17-13)9-20-6-4-3-5-7-20/h12H,3-9H2,1-2H3,(H-,16,22)/p+1
InChIKeyBFJXSTQEIUOUKH-UHFFFAOYSA-O
MW335.39 g/mol
LogP-1.33
Rot. Bonds4

About 2-[1,3-dimethyl-2,6-dioxo-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-7-yl]acetamide

2-[1,3-dimethyl-2,6-dioxo-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-7-yl]acetamide (PubChem CID 78208138) has the molecular formula C15H23N6O3+ and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[1,3-dimethyl-2,6-dioxo-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-7-yl]acetamide.

Molecular Properties

Compound Name2-[1,3-dimethyl-2,6-dioxo-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-7-yl]acetamide
PubChem CID78208138
Molecular FormulaC15H23N6O3+
Molecular Weight335.39 g/mol
Exact Mass335.18
IUPAC Name2-[1,3-dimethyl-2,6-dioxo-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-7-yl]acetamide
SMILESCN1C(=O)C2C(=NC(CN3CCCCC3)=[N+]2CC(N)=O)N(C)C1=O
InChIInChI=1S/C15H22N6O3/c1-18-13-12(14(23)19(2)15(18)24)21(8-10(16)22)11(17-13)9-20-6-4-3-5-7-20/h12H,3-9H2,1-2H3,(H-,16,22)/p+1
InChIKeyBFJXSTQEIUOUKH-UHFFFAOYSA-O
XLogP-1.33
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
9-(2-Bromoethyl)-1,3-dimethyltetrahydropyrimido[2,1-f]purinedione
CID 129834678
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
CID 75355061
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
4-Amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione
CID 118467449

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-2,6-dioxo-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-7-yl]acetamide?
The IUPAC name of 2-[1,3-dimethyl-2,6-dioxo-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-7-yl]acetamide (CID 78208138) is 2-[1,3-dimethyl-2,6-dioxo-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-7-yl]acetamide.
What is the SMILES notation for 2-[1,3-dimethyl-2,6-dioxo-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-7-yl]acetamide?
The canonical SMILES for 2-[1,3-dimethyl-2,6-dioxo-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-7-yl]acetamide is CN1C(=O)C2C(=NC(CN3CCCCC3)=[N+]2CC(N)=O)N(C)C1=O.
What is the InChIKey of 2-[1,3-dimethyl-2,6-dioxo-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-7-yl]acetamide?
The InChIKey is BFJXSTQEIUOUKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N6O3/c1-18-13-12(14(23)19(2)15(18)24)21(8-10(16)22)11(17-13)9-20-6-4-3-5-7-20/h12H,3-9H2,1-2H3,(H-,16,22)/p+1.
What are the key properties of 2-[1,3-dimethyl-2,6-dioxo-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-7-yl]acetamide?
2-[1,3-dimethyl-2,6-dioxo-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-7-yl]acetamide has a molecular weight of 335.39 g/mol, XLogP of -1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-2,6-dioxo-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-7-yl]acetamide is sourced from PubChem (CID 78208138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).