6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile

C20H26N2O2 — CID 171937813

IUPAC6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile
SMILESN#CCCCCC(=O)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H26N2O2/c21-10-6-2-5-9-20(23)17-11-18-14-24-15-19(12-17)22(18)13-16-7-3-1-4-8-16/h1,3-4,7-8,17-19H,2,5-6,9,11-15H2
InChIKeyKTASIXAEUSDVBW-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.32
Rot. Bonds7

About 6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile

6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile (PubChem CID 171937813) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile.

Molecular Properties

Compound Name6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile
PubChem CID171937813
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile
SMILESN#CCCCCC(=O)C1CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H26N2O2/c21-10-6-2-5-9-20(23)17-11-18-14-24-15-19(12-17)22(18)13-16-7-3-1-4-8-16/h1,3-4,7-8,17-19H,2,5-6,9,11-15H2
InChIKeyKTASIXAEUSDVBW-UHFFFAOYSA-N
XLogP3.32
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one
CID 171945356
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one
CID 171938469
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one
CID 171948430
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 171937694
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone
CID 171945481
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(oxan-4-yl)ethanone
CID 171950745
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3,3-diethoxypropan-1-one
CID 171945307
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-1-one
CID 171941653
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
CID 171950841
2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile
CID 171939420
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-ethynylphenyl)methanone
CID 171944672
3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
CID 171943764

Frequently Asked Questions

What is the IUPAC name of 6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile?
The IUPAC name of 6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile (CID 171937813) is 6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile.
What is the SMILES notation for 6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile?
The canonical SMILES for 6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile is N#CCCCCC(=O)C1CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile?
The InChIKey is KTASIXAEUSDVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c21-10-6-2-5-9-20(23)17-11-18-14-24-15-19(12-17)22(18)13-16-7-3-1-4-8-16/h1,3-4,7-8,17-19H,2,5-6,9,11-15H2.
What are the key properties of 6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile?
6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile has a molecular weight of 326.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile is sourced from PubChem (CID 171937813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).