ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate

C19H29N5O4 — CID 7219674

IUPACethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(CN2C[C@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H29N5O4/c1-6-28-15(25)11-24-14(10-23-8-12(2)7-13(3)9-23)20-17-16(24)18(26)22(5)19(27)21(17)4/h12-13H,6-11H2,1-5H3/t12-,13+
InChIKeyJLLQEHPUIHEROX-BETUJISGSA-N
MW391.47 g/mol
LogP0.47
Rot. Bonds5

About ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate

ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate (PubChem CID 7219674) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
PubChem CID7219674
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Nameethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(CN2C[C@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H29N5O4/c1-6-28-15(25)11-24-14(10-23-8-12(2)7-13(3)9-23)20-17-16(24)18(26)22(5)19(27)21(17)4/h12-13H,6-11H2,1-5H3/t12-,13+
InChIKeyJLLQEHPUIHEROX-BETUJISGSA-N
XLogP0.47
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate with MolForge

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Related Compounds

8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione
CID 666639
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-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 7219690
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 25339854
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 25339969
7-[(2R)-2,3-dihydroxypropyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 42365485
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 666540
2-[1,3-dimethyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2,6-dioxopurin-7-yl]acetamide
CID 767630
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]methyl]piperazine-1-carboxylate
CID 4860112
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
ethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
CID 4894490
7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 41092602

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
The IUPAC name of ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate (CID 7219674) is ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
The canonical SMILES for ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate is CCOC(=O)Cn1c(CN2C[C@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
The InChIKey is JLLQEHPUIHEROX-BETUJISGSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-6-28-15(25)11-24-14(10-23-8-12(2)7-13(3)9-23)20-17-16(24)18(26)22(5)19(27)21(17)4/h12-13H,6-11H2,1-5H3/t12-,13+.
What are the key properties of ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate has a molecular weight of 391.47 g/mol, XLogP of 0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate is sourced from PubChem (CID 7219674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).