3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione

C27H29N5O4 — CID 112818073

IUPAC3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
SMILESO=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N1CCCC(CO)C1
InChIInChI=1S/C27H29N5O4/c33-18-22-12-7-13-29(15-22)23(34)17-32-26(35)24-25(28-19-30(24)14-20-8-3-1-4-9-20)31(27(32)36)16-21-10-5-2-6-11-21/h1-6,8-11,19,22,33H,7,12-18H2
InChIKeyONNFMCFHLDRMAX-UHFFFAOYSA-N
MW487.56 g/mol
LogP1.69
Rot. Bonds7

About 3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione

3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione (PubChem CID 112818073) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
PubChem CID112818073
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
SMILESO=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N1CCCC(CO)C1
InChIInChI=1S/C27H29N5O4/c33-18-22-12-7-13-29(15-22)23(34)17-32-26(35)24-25(28-19-30(24)14-20-8-3-1-4-9-20)31(27(32)36)16-21-10-5-2-6-11-21/h1-6,8-11,19,22,33H,7,12-18H2
InChIKeyONNFMCFHLDRMAX-UHFFFAOYSA-N
XLogP1.69
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione with MolForge

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Related Compounds

3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
CID 17471379
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-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
CID 3960230
3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-(3-methylbutyl)purine-2,6-dione
CID 3918955
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 3974350
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 112817918
1-ethyl-3-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 110886835
1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 3296338
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
CID 41388019

Frequently Asked Questions

What is the IUPAC name of 3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione (CID 112818073) is 3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione is O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N1CCCC(CO)C1.
What is the InChIKey of 3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione?
The InChIKey is ONNFMCFHLDRMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c33-18-22-12-7-13-29(15-22)23(34)17-32-26(35)24-25(28-19-30(24)14-20-8-3-1-4-9-20)31(27(32)36)16-21-10-5-2-6-11-21/h1-6,8-11,19,22,33H,7,12-18H2.
What are the key properties of 3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione?
3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione has a molecular weight of 487.56 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 112818073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).