3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione

C20H23N5O3 — CID 17471379

IUPAC3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(CC(=O)N1CCCC1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C20H23N5O3/c1-2-22-14-21-18-17(22)19(27)25(13-16(26)23-10-6-7-11-23)20(28)24(18)12-15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3
InChIKeyLXSRTVFDGXSJDO-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.05
Rot. Bonds5

About 3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione

3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione (PubChem CID 17471379) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
PubChem CID17471379
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(CC(=O)N1CCCC1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C20H23N5O3/c1-2-22-14-21-18-17(22)19(27)25(13-16(26)23-10-6-7-11-23)20(28)24(18)12-15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3
InChIKeyLXSRTVFDGXSJDO-UHFFFAOYSA-N
XLogP1.05
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione
CID 17488982
1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-benzyl-7-ethylpurine-2,6-dione
CID 25324911
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
CID 3960230
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
CID 41388019
3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
CID 112818073
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
3-benzyl-7-ethyl-1-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione
CID 41037751
3-benzyl-7-ethyl-1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]purine-2,6-dione
CID 17431021
3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
CID 4844287
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide
CID 41388055
N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetamide
CID 124831830

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione (CID 17471379) is 3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione is CCn1cnc2c1c(=O)n(CC(=O)N1CCCC1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione?
The InChIKey is LXSRTVFDGXSJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-2-22-14-21-18-17(22)19(27)25(13-16(26)23-10-6-7-11-23)20(28)24(18)12-15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3.
What are the key properties of 3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione?
3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione has a molecular weight of 381.44 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione is sourced from PubChem (CID 17471379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).