1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride

C15H21ClN4O4 — CID 119639366

IUPAC1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride
SMILESC=CCN1C(=O)C(=O)N(CC(=O)N2CCC3CCC(C2)N3)C1=O.Cl
InChIInChI=1S/C15H20N4O4.ClH/c1-2-6-18-13(21)14(22)19(15(18)23)9-12(20)17-7-5-10-3-4-11(8-17)16-10;/h2,10-11,16H,1,3-9H2;1H
InChIKeyAXWZBUKTBNVPBV-UHFFFAOYSA-N
MW356.81 g/mol
LogP-0.26
Rot. Bonds4

About 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride

1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride (PubChem CID 119639366) has the molecular formula C15H21ClN4O4 and a molecular weight of 356.81 g/mol. Its IUPAC name is 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride.

Molecular Properties

Compound Name1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride
PubChem CID119639366
Molecular FormulaC15H21ClN4O4
Molecular Weight356.81 g/mol
Exact Mass356.13
IUPAC Name1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride
SMILESC=CCN1C(=O)C(=O)N(CC(=O)N2CCC3CCC(C2)N3)C1=O.Cl
InChIInChI=1S/C15H20N4O4.ClH/c1-2-6-18-13(21)14(22)19(15(18)23)9-12(20)17-7-5-10-3-4-11(8-17)16-10;/h2,10-11,16H,1,3-9H2;1H
InChIKeyAXWZBUKTBNVPBV-UHFFFAOYSA-N
XLogP-0.26
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-oxo-2-piperazin-1-ylethyl)-3-prop-2-enylimidazolidine-2,4,5-trione
CID 119403829
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride
CID 119637948
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride
CID 154884938
1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride
CID 119469746
3-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione;hydrochloride
CID 119639308
6-methyl-1-[2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetyl]piperidine-3-carboxylic acid
CID 122113792
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
CID 119637247
1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione
CID 119437679
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
CID 113284794
2-(2-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119638440
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119636692
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride
CID 119636826

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride?
The IUPAC name of 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride (CID 119639366) is 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride.
What is the SMILES notation for 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride?
The canonical SMILES for 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride is C=CCN1C(=O)C(=O)N(CC(=O)N2CCC3CCC(C2)N3)C1=O.Cl.
What is the InChIKey of 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride?
The InChIKey is AXWZBUKTBNVPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4.ClH/c1-2-6-18-13(21)14(22)19(15(18)23)9-12(20)17-7-5-10-3-4-11(8-17)16-10;/h2,10-11,16H,1,3-9H2;1H.
What are the key properties of 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride?
1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride has a molecular weight of 356.81 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride is sourced from PubChem (CID 119639366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).