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

C18H24ClNO — CID 102727237

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one
SMILESCC(C(=O)c1cccc(Cl)c1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H24ClNO/c1-13(18(21)15-7-4-9-16(19)12-15)20-11-5-8-14-6-2-3-10-17(14)20/h4,7,9,12-14,17H,2-3,5-6,8,10-11H2,1H3/t13?,14-,17-/m1/s1
InChIKeyUWYVLJIFKGWDKW-DTLKIFBZSA-N
MW305.85 g/mol
LogP4.57
Rot. Bonds3

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

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one (PubChem CID 102727237) has the molecular formula C18H24ClNO and a molecular weight of 305.85 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one
PubChem CID102727237
Molecular FormulaC18H24ClNO
Molecular Weight305.85 g/mol
Exact Mass305.15
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one
SMILESCC(C(=O)c1cccc(Cl)c1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H24ClNO/c1-13(18(21)15-7-4-9-16(19)12-15)20-11-5-8-14-6-2-3-10-17(14)20/h4,7,9,12-14,17H,2-3,5-6,8,10-11H2,1H3/t13?,14-,17-/m1/s1
InChIKeyUWYVLJIFKGWDKW-DTLKIFBZSA-N
XLogP4.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

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2-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(3-chlorophenyl)propan-1-one
CID 54980584
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-methylphenyl)propan-1-one
CID 82750049
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethylphenyl)propan-1-one
CID 82752916
1-(3-chlorophenyl)-2-(2-ethylmorpholin-4-yl)propan-1-one
CID 43796552
1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
CID 81474736
1-(3-chlorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-one
CID 107456879
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
2-(2,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepin-1-yl)-1-phenylpropan-1-one
CID 58992467
3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 3630449
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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one (CID 102727237) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one is CC(C(=O)c1cccc(Cl)c1)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one?
The InChIKey is UWYVLJIFKGWDKW-DTLKIFBZSA-N. The full InChI is InChI=1S/C18H24ClNO/c1-13(18(21)15-7-4-9-16(19)12-15)20-11-5-8-14-6-2-3-10-17(14)20/h4,7,9,12-14,17H,2-3,5-6,8,10-11H2,1H3/t13?,14-,17-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one has a molecular weight of 305.85 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(3-chlorophenyl)propan-1-one is sourced from PubChem (CID 102727237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).