8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione

C18H29N5O3 — CID 7219690

IUPAC8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCOCCn1c(CN2C[C@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H29N5O3/c1-12-8-13(2)10-22(9-12)11-14-19-16-15(23(14)6-7-26-5)17(24)21(4)18(25)20(16)3/h12-13H,6-11H2,1-5H3/t12-,13+
InChIKeyULDQRFGQGNQPTH-BETUJISGSA-N
MW363.46 g/mol
LogP0.56
Rot. Bonds5

About 8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione

8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 7219690) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID7219690
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCOCCn1c(CN2C[C@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H29N5O3/c1-12-8-13(2)10-22(9-12)11-14-19-16-15(23(14)6-7-26-5)17(24)21(4)18(25)20(16)3/h12-13H,6-11H2,1-5H3/t12-,13+
InChIKeyULDQRFGQGNQPTH-BETUJISGSA-N
XLogP0.56
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 25339969
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 4160515
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 25339854
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 666540
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione
CID 666639
7-[(2R)-2,3-dihydroxypropyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 42365485
ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
CID 7219674
7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 41092602
7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4892342
7-(2-methoxyethyl)-1,3-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]purine-2,6-dione
CID 7011770
1,3-dimethyl-7-(3-methylbutyl)-8-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 4999777
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 4893251

Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione (CID 7219690) is 8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione is COCCn1c(CN2C[C@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is ULDQRFGQGNQPTH-BETUJISGSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-12-8-13(2)10-22(9-12)11-14-19-16-15(23(14)6-7-26-5)17(24)21(4)18(25)20(16)3/h12-13H,6-11H2,1-5H3/t12-,13+.
What are the key properties of 8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione?
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 363.46 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 7219690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).