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

C15H23N5O2 — CID 78210913

IUPAC3-methyl-8-(4-methylpiperidin-1-yl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1C(N2CCC(C)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H23N5O2/c1-4-7-20-11-12(18(3)15(22)17-13(11)21)16-14(20)19-8-5-10(2)6-9-19/h4,10-12H,1,5-9H2,2-3H3,(H,17,21,22)
InChIKeyCRJPQRUYJUNQNU-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.45
Rot. Bonds2

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

3-methyl-8-(4-methylpiperidin-1-yl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione (PubChem CID 78210913) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-methyl-8-(4-methylpiperidin-1-yl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(4-methylpiperidin-1-yl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
PubChem CID78210913
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name3-methyl-8-(4-methylpiperidin-1-yl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione
SMILESC=CCN1C(N2CCC(C)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H23N5O2/c1-4-7-20-11-12(18(3)15(22)17-13(11)21)16-14(20)19-8-5-10(2)6-9-19/h4,10-12H,1,5-9H2,2-3H3,(H,17,21,22)
InChIKeyCRJPQRUYJUNQNU-UHFFFAOYSA-N
XLogP0.45
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-methylpiperidin-1-yl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-8-(4-methylpiperidin-1-yl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione (CID 78210913) is 3-methyl-8-(4-methylpiperidin-1-yl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(4-methylpiperidin-1-yl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-8-(4-methylpiperidin-1-yl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione is C=CCN1C(N2CCC(C)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-8-(4-methylpiperidin-1-yl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
The InChIKey is CRJPQRUYJUNQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-4-7-20-11-12(18(3)15(22)17-13(11)21)16-14(20)19-8-5-10(2)6-9-19/h4,10-12H,1,5-9H2,2-3H3,(H,17,21,22).
What are the key properties of 3-methyl-8-(4-methylpiperidin-1-yl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione?
3-methyl-8-(4-methylpiperidin-1-yl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione has a molecular weight of 305.38 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-methylpiperidin-1-yl)-7-prop-2-enyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78210913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).