1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione

C12H17N3O3 — CID 112598149

IUPAC1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(C2CCN3CCCC3C2)C(=O)N1
InChIInChI=1S/C12H17N3O3/c16-10-7-11(17)15(12(18)13-10)9-3-5-14-4-1-2-8(14)6-9/h8-9H,1-7H2,(H,13,16,18)
InChIKeyNITHNTQKIZGXLM-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.08
Rot. Bonds1

About 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione

1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione (PubChem CID 112598149) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione
PubChem CID112598149
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(C2CCN3CCCC3C2)C(=O)N1
InChIInChI=1S/C12H17N3O3/c16-10-7-11(17)15(12(18)13-10)9-3-5-14-4-1-2-8(14)6-9/h8-9H,1-7H2,(H,13,16,18)
InChIKeyNITHNTQKIZGXLM-UHFFFAOYSA-N
XLogP0.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,3-dimethylcyclohexyl)-1,3-diazinane-2,4,6-trione
CID 112598129
1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione
CID 112598032
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-methylimidazolidin-4-one
CID 83260254
4-[(1R,3R)-3-(3,5-dioxopiperazin-1-yl)cyclohexyl]piperazine-2,6-dione
CID 166631594
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,5-dipropylimidazolidin-4-one
CID 83268918
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115948940
1-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-diazinane-2,4,6-trione
CID 112598094
CID 175727151
CID 175727151
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-5-oxopyrrolidine-3-carboxamide
CID 78983234
4-acetyl-1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)pyrrole-2-carboxylic acid
CID 114606266
ethane;7-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 142534546
1-azabicyclo[3.2.0]heptane;azepane
CID 57473310

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione (CID 112598149) is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(C2CCN3CCCC3C2)C(=O)N1.
What is the InChIKey of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione?
The InChIKey is NITHNTQKIZGXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-10-7-11(17)15(12(18)13-10)9-3-5-14-4-1-2-8(14)6-9/h8-9H,1-7H2,(H,13,16,18).
What are the key properties of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione?
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione has a molecular weight of 251.29 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112598149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).