3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one

C15H25NO2 — CID 103058212

IUPAC3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one
SMILESO=C1CCOCC1CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H25NO2/c17-15-7-9-18-11-13(15)10-16-8-3-5-12-4-1-2-6-14(12)16/h12-14H,1-11H2/t12-,13?,14-/m1/s1
InChIKeyGEGVIMOCBIMURL-WYAMFQBQSA-N
MW251.37 g/mol
LogP2.25
Rot. Bonds2

About 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one

3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one (PubChem CID 103058212) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one.

Molecular Properties

Compound Name3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one
PubChem CID103058212
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one
SMILESO=C1CCOCC1CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H25NO2/c17-15-7-9-18-11-13(15)10-16-8-3-5-12-4-1-2-6-14(12)16/h12-14H,1-11H2/t12-,13?,14-/m1/s1
InChIKeyGEGVIMOCBIMURL-WYAMFQBQSA-N
XLogP2.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one with MolForge

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Related Compounds

3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one
CID 103057804
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]cycloheptan-1-one
CID 102728227
3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one
CID 103057762
3-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]oxan-4-one
CID 107228846
2-[(3-methylmorpholin-4-yl)methyl]cycloheptan-1-one
CID 62613023
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one
CID 103058077
3-(thiomorpholin-4-ylmethyl)oxan-4-one
CID 103057646
3-[(4-ethylpiperidin-1-yl)methyl]oxan-4-one
CID 103057909
3-[(2-methylthiomorpholin-4-yl)methyl]oxan-4-one
CID 103058177
2-[(4-oxooxan-3-yl)methyl]isoindole-1,3-dione
CID 82277834
3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-one
CID 103058042
4-[(2-cyclopentylpyrrolidin-1-yl)methyl]-N-methyloxolan-3-amine
CID 66247758

Frequently Asked Questions

What is the IUPAC name of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one?
The IUPAC name of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one (CID 103058212) is 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one.
What is the SMILES notation for 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one?
The canonical SMILES for 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one is O=C1CCOCC1CN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one?
The InChIKey is GEGVIMOCBIMURL-WYAMFQBQSA-N. The full InChI is InChI=1S/C15H25NO2/c17-15-7-9-18-11-13(15)10-16-8-3-5-12-4-1-2-6-14(12)16/h12-14H,1-11H2/t12-,13?,14-/m1/s1.
What are the key properties of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one?
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one has a molecular weight of 251.37 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]oxan-4-one is sourced from PubChem (CID 103058212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).