3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one

C18H24ClNO — CID 63482998

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one
SMILESO=C(CCN1CCC2CCCCC2C1)c1cccc(Cl)c1
InChIInChI=1S/C18H24ClNO/c19-17-7-3-6-15(12-17)18(21)9-11-20-10-8-14-4-1-2-5-16(14)13-20/h3,6-7,12,14,16H,1-2,4-5,8-11,13H2
InChIKeyYIQDMBOVTGLZTH-UHFFFAOYSA-N
MW305.85 g/mol
LogP4.42
Rot. Bonds4

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

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one (PubChem CID 63482998) has the molecular formula C18H24ClNO and a molecular weight of 305.85 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one
PubChem CID63482998
Molecular FormulaC18H24ClNO
Molecular Weight305.85 g/mol
Exact Mass305.15
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one
SMILESO=C(CCN1CCC2CCCCC2C1)c1cccc(Cl)c1
InChIInChI=1S/C18H24ClNO/c19-17-7-3-6-15(12-17)18(21)9-11-20-10-8-14-4-1-2-5-16(14)13-20/h3,6-7,12,14,16H,1-2,4-5,8-11,13H2
InChIKeyYIQDMBOVTGLZTH-UHFFFAOYSA-N
XLogP4.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

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CID 62630181
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CID 113418799
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-chlorophenyl)ethanone
CID 115560604
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)propan-1-one
CID 43793238
1-(3-chlorophenyl)-3-(4-methoxypiperidin-1-yl)propan-1-one
CID 62628820
1-(3-chlorophenyl)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 62631068
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2-fluorophenyl)propan-1-one
CID 62619210
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 11940864
1-(3-chlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 112626373
1-(3-chlorophenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 63768041
1-(3-chlorophenyl)-2-cyclohexylsulfinylethanone
CID 64640953
1-(3-chlorophenyl)-2-(4-ethylpiperidin-1-yl)ethanone
CID 61421832

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one (CID 63482998) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one is O=C(CCN1CCC2CCCCC2C1)c1cccc(Cl)c1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one?
The InChIKey is YIQDMBOVTGLZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO/c19-17-7-3-6-15(12-17)18(21)9-11-20-10-8-14-4-1-2-5-16(14)13-20/h3,6-7,12,14,16H,1-2,4-5,8-11,13H2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one has a molecular weight of 305.85 g/mol, XLogP of 4.42, 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-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one is sourced from PubChem (CID 63482998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).