methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate

C14H19N5O4 — CID 3505877

IUPACmethyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
SMILESCOC(=O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H19N5O4/c1-17-11-10(12(21)16-14(17)22)19(8-9(20)23-2)13(15-11)18-6-4-3-5-7-18/h3-8H2,1-2H3,(H,16,21,22)
InChIKeyBLCQYQZYSMFJKB-UHFFFAOYSA-N
MW321.34 g/mol
LogP-0.41
Rot. Bonds3

About methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate

methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate (PubChem CID 3505877) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
PubChem CID3505877
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Namemethyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
SMILESCOC(=O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H19N5O4/c1-17-11-10(12(21)16-14(17)22)19(8-9(20)23-2)13(15-11)18-6-4-3-5-7-18/h3-8H2,1-2H3,(H,16,21,22)
InChIKeyBLCQYQZYSMFJKB-UHFFFAOYSA-N
XLogP-0.41
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 741827
7-(2-methoxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2988615
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
methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4893846
methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate
CID 16616111
ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate
CID 132585677
7-(2-hydrazinylethyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 5128003
3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
CID 44967650
methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974127
7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 677803
8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1102620
methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 4975890

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate?
The IUPAC name of methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate (CID 3505877) is methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate.
What is the SMILES notation for methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate?
The canonical SMILES for methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate is COC(=O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate?
The InChIKey is BLCQYQZYSMFJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-17-11-10(12(21)16-14(17)22)19(8-9(20)23-2)13(15-11)18-6-4-3-5-7-18/h3-8H2,1-2H3,(H,16,21,22).
What are the key properties of methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate?
methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate has a molecular weight of 321.34 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate is sourced from PubChem (CID 3505877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).