1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one

C15H27NO — CID 116585964

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)C1CCC2CCCCC2N1
InChIInChI=1S/C15H27NO/c1-3-11(2)10-15(17)14-9-8-12-6-4-5-7-13(12)16-14/h11-14,16H,3-10H2,1-2H3
InChIKeyMSXZEQIKDNJQCY-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.30
Rot. Bonds4

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one

1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one (PubChem CID 116585964) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one
PubChem CID116585964
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)C1CCC2CCCCC2N1
InChIInChI=1S/C15H27NO/c1-3-11(2)10-15(17)14-9-8-12-6-4-5-7-13(12)16-14/h11-14,16H,3-10H2,1-2H3
InChIKeyMSXZEQIKDNJQCY-UHFFFAOYSA-N
XLogP3.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one
CID 116586061
1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one
CID 157455031
N-propan-2-yl-N-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66469565
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-methylbutan-1-one
CID 116549171
3-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)methyl]pentanoic acid
CID 81065341
N-ethyl-N-(2-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119342203
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one
CID 116585969
N-[1-oxo-1-(propylamino)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66470781
N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66471579
N-(2-propan-2-yloxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 104761117
4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)pentanoic acid
CID 66468796
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone
CID 116585916

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one (CID 116585964) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one is CCC(C)CC(=O)C1CCC2CCCCC2N1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one?
The InChIKey is MSXZEQIKDNJQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-3-11(2)10-15(17)14-9-8-12-6-4-5-7-13(12)16-14/h11-14,16H,3-10H2,1-2H3.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one has a molecular weight of 237.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-methylpentan-1-one is sourced from PubChem (CID 116585964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).