1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride

C12H22Cl2N2O — CID 119637948

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride
SMILESC=CCCC(=O)N1CCC2CCC(C1)N2.Cl.Cl
InChIInChI=1S/C12H20N2O.2ClH/c1-2-3-4-12(15)14-8-7-10-5-6-11(9-14)13-10;;/h2,10-11,13H,1,3-9H2;2*1H
InChIKeyQLBDQIZHMUULNK-UHFFFAOYSA-N
MW281.23 g/mol
LogP2.15
Rot. Bonds3

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride (PubChem CID 119637948) has the molecular formula C12H22Cl2N2O and a molecular weight of 281.23 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride
PubChem CID119637948
Molecular FormulaC12H22Cl2N2O
Molecular Weight281.23 g/mol
Exact Mass280.11
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride
SMILESC=CCCC(=O)N1CCC2CCC(C1)N2.Cl.Cl
InChIInChI=1S/C12H20N2O.2ClH/c1-2-3-4-12(15)14-8-7-10-5-6-11(9-14)13-10;;/h2,10-11,13H,1,3-9H2;2*1H
InChIKeyQLBDQIZHMUULNK-UHFFFAOYSA-N
XLogP2.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride 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-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride
CID 154884938
1-(3-piperazin-1-ylpyrrolidin-1-yl)pent-4-en-1-one
CID 112739428
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one
CID 81483633
1-pent-4-enoylpyrrolidine-3-carboxylic acid
CID 63030781
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one
CID 81483444
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
CID 113284794
1-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride
CID 119639366
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
CID 119637247
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
CID 119634941
N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
CID 119636916
1-[(3S)-3-hydroxypiperidin-1-yl]pent-4-en-1-one
CID 107224564
1-[(3R)-3-aminopiperidin-1-yl]pent-4-en-1-one
CID 94547441

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride (CID 119637948) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride is C=CCCC(=O)N1CCC2CCC(C1)N2.Cl.Cl.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride?
The InChIKey is QLBDQIZHMUULNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O.2ClH/c1-2-3-4-12(15)14-8-7-10-5-6-11(9-14)13-10;;/h2,10-11,13H,1,3-9H2;2*1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride has a molecular weight of 281.23 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride is sourced from PubChem (CID 119637948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).