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

C17H23NO — CID 116585916

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)C1CCC2CCCCC2N1
InChIInChI=1S/C17H23NO/c19-17(12-13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)18-16/h1-3,6-7,14-16,18H,4-5,8-12H2
InChIKeyHWDKVVSCYPMITH-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.11
Rot. Bonds3

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

1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone (PubChem CID 116585916) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone
PubChem CID116585916
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)C1CCC2CCCCC2N1
InChIInChI=1S/C17H23NO/c19-17(12-13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)18-16/h1-3,6-7,14-16,18H,4-5,8-12H2
InChIKeyHWDKVVSCYPMITH-UHFFFAOYSA-N
XLogP3.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.11
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)-2-(4-fluorophenyl)ethanone
CID 116585974
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone
CID 116586076
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone
CID 116586065
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3-chloro-4-fluorophenyl)ethanone
CID 103042596
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(4-bromophenyl)ethanone
CID 116549280
1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl(furan-2-yl)methanone
CID 116586098
N-methyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66470763
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
(2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
CID 82805789
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116586079
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109
1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one
CID 157455031

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone (CID 116585916) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone is O=C(Cc1ccccc1)C1CCC2CCCCC2N1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone?
The InChIKey is HWDKVVSCYPMITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c19-17(12-13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)18-16/h1-3,6-7,14-16,18H,4-5,8-12H2.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone has a molecular weight of 257.38 g/mol, XLogP of 3.11, 3 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)-2-phenylethanone is sourced from PubChem (CID 116585916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).