6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C18H28N6O2 — CID 73283830

IUPAC6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CC(C)CC(C)C1
InChIInChI=1S/C18H28N6O2/c1-11-7-12(2)9-22(8-11)5-6-23-13(3)10-24-14-15(19-17(23)24)21(4)18(26)20-16(14)25/h10-12,14-15H,5-9H2,1-4H3,(H,20,25,26)
InChIKeyUDOYJSQJSRRMBV-UHFFFAOYSA-N
MW360.46 g/mol
LogP0.69
Rot. Bonds3

About 6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73283830) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73283830
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CC(C)CC(C)C1
InChIInChI=1S/C18H28N6O2/c1-11-7-12(2)9-22(8-11)5-6-23-13(3)10-24-14-15(19-17(23)24)21(4)18(26)20-16(14)25/h10-12,14-15H,5-9H2,1-4H3,(H,20,25,26)
InChIKeyUDOYJSQJSRRMBV-UHFFFAOYSA-N
XLogP0.69
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,7-Dimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73256962
4,7,8-Trimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258412
6-[3-(Azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259112
4,7-Dimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259127
4,7-Dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259411
1-[3-(4,7,8-Trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide
CID 73259524
1-[3-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide
CID 73259540
1-[2-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperidine-4-carboxamide
CID 73259700
4,7-Dimethyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283764
4,7-Dimethyl-6-(2-pyrrolidin-1-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283817
6-[2-(Butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284103
4,7,8-Trimethyl-6-[2-(3-methylpiperidin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284272

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73283830) is 6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCN1CC(C)CC(C)C1.
What is the InChIKey of 6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is UDOYJSQJSRRMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-11-7-12(2)9-22(8-11)5-6-23-13(3)10-24-14-15(19-17(23)24)21(4)18(26)20-16(14)25/h10-12,14-15H,5-9H2,1-4H3,(H,20,25,26).
What are the key properties of 6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 360.46 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73283830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).