1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione

C20H28N6O5 — CID 91948195

IUPAC1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C3CCCN(C(=O)COCC(=O)N4CCCC4)C3)nc2n(C)c1=O
InChIInChI=1S/C20H28N6O5/c1-23-18-16(19(29)24(2)20(23)30)21-17(22-18)13-6-5-9-26(10-13)15(28)12-31-11-14(27)25-7-3-4-8-25/h13H,3-12H2,1-2H3,(H,21,22)
InChIKeyWPNPUFWWFTXSPA-UHFFFAOYSA-N
MW432.48 g/mol
LogP-0.69
Rot. Bonds5

About 1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione

1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione (PubChem CID 91948195) has the molecular formula C20H28N6O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione
PubChem CID91948195
Molecular FormulaC20H28N6O5
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC Name1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C3CCCN(C(=O)COCC(=O)N4CCCC4)C3)nc2n(C)c1=O
InChIInChI=1S/C20H28N6O5/c1-23-18-16(19(29)24(2)20(23)30)21-17(22-18)13-6-5-9-26(10-13)15(28)12-31-11-14(27)25-7-3-4-8-25/h13H,3-12H2,1-2H3,(H,21,22)
InChIKeyWPNPUFWWFTXSPA-UHFFFAOYSA-N
XLogP-0.69
TPSA122.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-dimethyl-8-[1-(oxolane-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948277
3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(2-methylphenyl)piperidine-1-carboxamide
CID 91948260
1,3-dimethyl-8-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948252
1,3-dimethyl-8-[1-(3,5,6-trimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948205
8-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948203
8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948279
1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948288
7-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 110264732
1,3-dimethyl-8-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-7H-purine-2,6-dione
CID 1497428
8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 167208893
7-[(3S)-1-[3-(4-fluorophenyl)propanoyl]piperidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 92630847
1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948346

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione (CID 91948195) is 1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(C3CCCN(C(=O)COCC(=O)N4CCCC4)C3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione?
The InChIKey is WPNPUFWWFTXSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O5/c1-23-18-16(19(29)24(2)20(23)30)21-17(22-18)13-6-5-9-26(10-13)15(28)12-31-11-14(27)25-7-3-4-8-25/h13H,3-12H2,1-2H3,(H,21,22).
What are the key properties of 1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione has a molecular weight of 432.48 g/mol, XLogP of -0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 91948195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).