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

C15H27NO — CID 106801610

IUPAC6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one
SMILESCCC(=O)CCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H27NO/c1-2-14(17)9-6-12-16-11-5-8-13-7-3-4-10-15(13)16/h13,15H,2-12H2,1H3/t13-,15-/m1/s1
InChIKeyDVQUZOQSXPALTE-UKRRQHHQSA-N
MW237.39 g/mol
LogP3.40
Rot. Bonds5

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

6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one (PubChem CID 106801610) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one.

Molecular Properties

Compound Name6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one
PubChem CID106801610
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one
SMILESCCC(=O)CCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H27NO/c1-2-14(17)9-6-12-16-11-5-8-13-7-3-4-10-15(13)16/h13,15H,2-12H2,1H3/t13-,15-/m1/s1
InChIKeyDVQUZOQSXPALTE-UKRRQHHQSA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butanoate
CID 65319761
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexane-1-thiol
CID 102729068
5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]pentane-1-thiol
CID 102729051
methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate
CID 78967455
3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid
CID 42576565
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one
CID 55098178
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801203
7-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)heptan-1-amine
CID 43628297
5-(2-cyclopentylpyrrolidin-1-yl)-N-methylpentan-1-amine
CID 55073555
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propan-1-ol
CID 65319985
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine
CID 102728574
N-methyl-4-(2-piperidin-4-ylpyrrolidin-1-yl)butanamide
CID 66271101

Frequently Asked Questions

What is the IUPAC name of 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one?
The IUPAC name of 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one (CID 106801610) is 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one.
What is the SMILES notation for 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one?
The canonical SMILES for 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one is CCC(=O)CCCN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one?
The InChIKey is DVQUZOQSXPALTE-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H27NO/c1-2-14(17)9-6-12-16-11-5-8-13-7-3-4-10-15(13)16/h13,15H,2-12H2,1H3/t13-,15-/m1/s1.
What are the key properties of 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one?
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one has a molecular weight of 237.39 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-one is sourced from PubChem (CID 106801610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).