8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione

C16H25N5O3 — CID 3157419

IUPAC8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
SMILESCOCCn1c(N2CC(C)CC(C)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H25N5O3/c1-10-7-11(2)9-20(8-10)15-17-13-12(21(15)5-6-24-4)14(22)18-16(23)19(13)3/h10-11H,5-9H2,1-4H3,(H,18,22,23)
InChIKeyQDTDCEJICVZHDH-UHFFFAOYSA-N
MW335.41 g/mol
LogP0.55
Rot. Bonds4

About 8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione

8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione (PubChem CID 3157419) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
PubChem CID3157419
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
SMILESCOCCn1c(N2CC(C)CC(C)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H25N5O3/c1-10-7-11(2)9-20(8-10)15-17-13-12(21(15)5-6-24-4)14(22)18-16(23)19(13)3/h10-11H,5-9H2,1-4H3,(H,18,22,23)
InChIKeyQDTDCEJICVZHDH-UHFFFAOYSA-N
XLogP0.55
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2-methoxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2988615
8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 7023479
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1394969
1-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
CID 3151075
8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 6998161
8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 6996086
3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione
CID 3920803
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione
CID 4892268
3-methyl-8-(4-methylpiperidin-1-yl)-7-propylpurine-2,6-dione
CID 16812242
7-(2-methoxyethyl)-3-methyl-8-(methylamino)purine-2,6-dione
CID 652075
7-ethyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]purine-2,6-dione
CID 40692634
3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione
CID 931742

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione (CID 3157419) is 8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione is COCCn1c(N2CC(C)CC(C)C2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The InChIKey is QDTDCEJICVZHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-10-7-11(2)9-20(8-10)15-17-13-12(21(15)5-6-24-4)14(22)18-16(23)19(13)3/h10-11H,5-9H2,1-4H3,(H,18,22,23).
What are the key properties of 8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione has a molecular weight of 335.41 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3157419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).