3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione

C23H29N5O3 — CID 3960230

IUPAC3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(CC(=O)N1C(C)CCCC1C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H29N5O3/c1-4-25-15-24-21-20(25)22(30)27(14-19(29)28-16(2)9-8-10-17(28)3)23(31)26(21)13-18-11-6-5-7-12-18/h5-7,11-12,15-17H,4,8-10,13-14H2,1-3H3
InChIKeyPNLLCZNFIGYZBF-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.22
Rot. Bonds5

About 3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione

3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione (PubChem CID 3960230) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
PubChem CID3960230
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(CC(=O)N1C(C)CCCC1C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H29N5O3/c1-4-25-15-24-21-20(25)22(30)27(14-19(29)28-16(2)9-8-10-17(28)3)23(31)26(21)13-18-11-6-5-7-12-18/h5-7,11-12,15-17H,4,8-10,13-14H2,1-3H3
InChIKeyPNLLCZNFIGYZBF-UHFFFAOYSA-N
XLogP2.22
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-(3-methylbutyl)purine-2,6-dione
CID 3918955
3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
CID 17471379
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-oxopropyl)purine-2,6-dione
CID 5114927
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
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 124831280
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
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
CID 41388019
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
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
3-benzyl-1-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
CID 4844287

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione?
The IUPAC name of 3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione (CID 3960230) is 3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione is CCn1cnc2c1c(=O)n(CC(=O)N1C(C)CCCC1C)c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione?
The InChIKey is PNLLCZNFIGYZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-4-25-15-24-21-20(25)22(30)27(14-19(29)28-16(2)9-8-10-17(28)3)23(31)26(21)13-18-11-6-5-7-12-18/h5-7,11-12,15-17H,4,8-10,13-14H2,1-3H3.
What are the key properties of 3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione?
3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione has a molecular weight of 423.52 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione is sourced from PubChem (CID 3960230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).