1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone

C11H17NO — CID 68573045

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone
SMILESCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C11H17NO/c1-9(13)12-8-4-6-10-5-2-3-7-11(10)12/h7,10H,2-6,8H2,1H3
InChIKeyPXOWEDPAQNEWDF-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.31
Rot. Bonds

About 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone (PubChem CID 68573045) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone
PubChem CID68573045
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone
SMILESCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C11H17NO/c1-9(13)12-8-4-6-10-5-2-3-7-11(10)12/h7,10H,2-6,8H2,1H3
InChIKeyPXOWEDPAQNEWDF-UHFFFAOYSA-N
XLogP2.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione
CID 66794672
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone
CID 66794369
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one
CID 87153995
N-[3-[methyl(propyl)amino]-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123208252
2-(3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbonyl)-5-chlorobenzamide
CID 68835701
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-cyclooctyl-5-oxopentanamide
CID 123268617
3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl-[2-(cyclopenten-1-yl)-1,3-thiazol-4-yl]methanone
CID 68684179
2,3,3a,4,5,6-hexahydroindol-1-amine
CID 154199633
N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123858358
N-[3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123719557
N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide
CID 123493465
2-acetyl-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one
CID 67197067

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone (CID 68573045) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone is CC(=O)N1CCCC2CCCC=C21.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone?
The InChIKey is PXOWEDPAQNEWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(13)12-8-4-6-10-5-2-3-7-11(10)12/h7,10H,2-6,8H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone has a molecular weight of 179.26 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 68573045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).