8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione

C16H25N5O2 — CID 78227692

IUPAC8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1C(N2CC(C)CC(C)C2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H25N5O2/c1-5-6-21-12-13(19(4)16(23)18-14(12)22)17-15(21)20-8-10(2)7-11(3)9-20/h5,10-13H,1,6-9H2,2-4H3,(H,18,22,23)
InChIKeyRBROZPAJVKQGQI-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.70
Rot. Bonds2

About 8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione

8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione (PubChem CID 78227692) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
PubChem CID78227692
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1C(N2CC(C)CC(C)C2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H25N5O2/c1-5-6-21-12-13(19(4)16(23)18-14(12)22)17-15(21)20-8-10(2)7-11(3)9-20/h5,10-13H,1,6-9H2,2-4H3,(H,18,22,23)
InChIKeyRBROZPAJVKQGQI-UHFFFAOYSA-N
XLogP0.70
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

3-methyl-8-(4-methylpiperidin-1-yl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 78210913
3-methyl-8-(3-methylbutylsulfanyl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 78206148
7-[(E)-but-2-enyl]-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 167999060
3-methyl-7-(3-methylbutyl)-8-(3-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78210709
7-[(2,5-dimethylphenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688207
7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 74688319
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327782
7-(2-methoxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303873
3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78302977
3-methyl-7-octyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303083
7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 45053494
8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 78212588

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione (CID 78227692) is 8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione is C=CCN1C(N2CC(C)CC(C)C2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The InChIKey is RBROZPAJVKQGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-5-6-21-12-13(19(4)16(23)18-14(12)22)17-15(21)20-8-10(2)7-11(3)9-20/h5,10-13H,1,6-9H2,2-4H3,(H,18,22,23).
What are the key properties of 8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione has a molecular weight of 319.41 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethylpiperidin-1-yl)-3-methyl-7-prop-2-enyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78227692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).