1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one

C15H28N2O — CID 81483444

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one
SMILESCCCCCCCC(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H28N2O/c1-2-3-4-5-6-7-15(18)17-11-10-13-8-9-14(12-17)16-13/h13-14,16H,2-12H2,1H3
InChIKeyKQMNNFZWTVZHKD-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.70
Rot. Bonds6

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one (PubChem CID 81483444) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one
PubChem CID81483444
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one
SMILESCCCCCCCC(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H28N2O/c1-2-3-4-5-6-7-15(18)17-11-10-13-8-9-14(12-17)16-13/h13-14,16H,2-12H2,1H3
InChIKeyKQMNNFZWTVZHKD-UHFFFAOYSA-N
XLogP2.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride
CID 119635204
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one
CID 81483633
1-(3-piperidin-4-ylpyrrolidin-1-yl)heptan-1-one
CID 115276420
1-(3-aminopyrrolidin-1-yl)dodecan-1-one
CID 65428474
1-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 62371123
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
CID 113284794
1-(3-chloropyrrolidin-1-yl)hexan-1-one
CID 63394452
1-(3-chloro-4-methylpiperidin-1-yl)decan-1-one
CID 102961471
1-(3-hydroxy-4-methylpiperidin-1-yl)decan-1-one
CID 103900332
1-(4-methylpiperidin-1-yl)tetradecan-1-one
CID 10425459
N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
CID 119636916
1-piperazin-1-ylpentadecan-1-one
CID 126705881

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one (CID 81483444) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one is CCCCCCCC(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one?
The InChIKey is KQMNNFZWTVZHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-2-3-4-5-6-7-15(18)17-11-10-13-8-9-14(12-17)16-13/h13-14,16H,2-12H2,1H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one has a molecular weight of 252.40 g/mol, XLogP of 2.70, 6 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)octan-1-one is sourced from PubChem (CID 81483444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).