1,3-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]purine-2,6-dione

C15H21N5O3 — CID 3126542

IUPAC1,3-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]purine-2,6-dione
SMILESCC1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1
InChIInChI=1S/C15H21N5O3/c1-10-5-4-6-19(7-10)11(21)8-20-9-16-13-12(20)14(22)18(3)15(23)17(13)2/h9-10H,4-8H2,1-3H3
InChIKeyDWQZZDAEJZZNSV-UHFFFAOYSA-N
MW319.37 g/mol
LogP-0.31
Rot. Bonds2

About 1,3-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]purine-2,6-dione

1,3-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]purine-2,6-dione (PubChem CID 3126542) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]purine-2,6-dione
PubChem CID3126542
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name1,3-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]purine-2,6-dione
SMILESCC1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1
InChIInChI=1S/C15H21N5O3/c1-10-5-4-6-19(7-10)11(21)8-20-9-16-13-12(20)14(22)18(3)15(23)17(13)2/h9-10H,4-8H2,1-3H3
InChIKeyDWQZZDAEJZZNSV-UHFFFAOYSA-N
XLogP-0.31
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]purine-2,6-dione (CID 3126542) is 1,3-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]purine-2,6-dione is CC1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1.
What is the InChIKey of 1,3-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]purine-2,6-dione?
The InChIKey is DWQZZDAEJZZNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-10-5-4-6-19(7-10)11(21)8-20-9-16-13-12(20)14(22)18(3)15(23)17(13)2/h9-10H,4-8H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]purine-2,6-dione has a molecular weight of 319.37 g/mol, XLogP of -0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 3126542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).