3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one

C18H25NO — CID 62613737

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one
SMILESO=C(CCN1CCCC2CCCCC21)c1ccccc1
InChIInChI=1S/C18H25NO/c20-18(16-8-2-1-3-9-16)12-14-19-13-6-10-15-7-4-5-11-17(15)19/h1-3,8-9,15,17H,4-7,10-14H2
InChIKeyDTDQRKXFYWZDTB-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.91
Rot. Bonds4

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one (PubChem CID 62613737) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one
PubChem CID62613737
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one
SMILESO=C(CCN1CCCC2CCCCC21)c1ccccc1
InChIInChI=1S/C18H25NO/c20-18(16-8-2-1-3-9-16)12-14-19-13-6-10-15-7-4-5-11-17(15)19/h1-3,8-9,15,17H,4-7,10-14H2
InChIKeyDTDQRKXFYWZDTB-UHFFFAOYSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone
CID 65319775
1-(3-oxo-3-phenylpropyl)piperidine-2-carboxylic acid
CID 22225856
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(2-fluorophenyl)propan-1-one
CID 65324258
3-[(2S)-2-cyclohexylpyrrolidin-1-yl]propanoic acid
CID 42576565
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(2-methylphenyl)propan-1-one
CID 82753538
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(5-fluoro-2-pyridinyl)propan-1-one
CID 83110513
benzene;2-[(2R)-2-cyclohexylpyrrolidin-1-yl]ethanol
CID 143494141
3-(4-methylazepan-1-yl)-1-phenylpropan-1-one
CID 55249403
2-[2-(2-cyclopentylpyrrolidin-1-yl)ethyl]aniline
CID 62495237
2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid
CID 102727074
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
CID 14615613
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-one
CID 55098178

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one (CID 62613737) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one is O=C(CCN1CCCC2CCCCC21)c1ccccc1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one?
The InChIKey is DTDQRKXFYWZDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c20-18(16-8-2-1-3-9-16)12-14-19-13-6-10-15-7-4-5-11-17(15)19/h1-3,8-9,15,17H,4-7,10-14H2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one has a molecular weight of 271.40 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 62613737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).