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

C22H27NO2 — CID 9108423

IUPAC1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one
SMILESO=C(CCc1ccc(-c2ccccc2)o1)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C22H27NO2/c24-22(23-15-14-17-6-4-5-9-19(17)16-23)13-11-20-10-12-21(25-20)18-7-2-1-3-8-18/h1-3,7-8,10,12,17,19H,4-6,9,11,13-16H2/t17-,19+/m1/s1
InChIKeyLZIRJKRXAAUVDB-MJGOQNOKSA-N
MW337.46 g/mol
LogP4.92
Rot. Bonds4

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

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one (PubChem CID 9108423) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one
PubChem CID9108423
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one
SMILESO=C(CCc1ccc(-c2ccccc2)o1)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C22H27NO2/c24-22(23-15-14-17-6-4-5-9-19(17)16-23)13-11-20-10-12-21(25-20)18-7-2-1-3-8-18/h1-3,7-8,10,12,17,19H,4-6,9,11,13-16H2/t17-,19+/m1/s1
InChIKeyLZIRJKRXAAUVDB-MJGOQNOKSA-N
XLogP4.92
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[5-(2-fluorophenyl)furan-2-yl]propan-1-one
CID 9490010
3-(5-phenylfuran-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 22587446
(2R)-4-[3-(5-phenylfuran-2-yl)propanoyl]morpholine-2-carboxylic acid
CID 124703973
1-[1-[3-(5-phenylfuran-2-yl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylic acid
CID 167745631
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 9225619
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 95568172
5-methyl-5-[1-[3-(5-phenylfuran-2-yl)propanoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 91643956
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione
CID 159313344
3-(5-phenylfuran-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9114353
N-phenyl-2-[4-[3-(5-phenylfuran-2-yl)propanoyl]piperazin-1-yl]acetamide
CID 34435663
1-[3-[5-(2-fluorophenyl)furan-2-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 119354766
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione
CID 153011758

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one?
The IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one (CID 9108423) is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one.
What is the SMILES notation for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one?
The canonical SMILES for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one is O=C(CCc1ccc(-c2ccccc2)o1)N1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one?
The InChIKey is LZIRJKRXAAUVDB-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H27NO2/c24-22(23-15-14-17-6-4-5-9-19(17)16-23)13-11-20-10-12-21(25-20)18-7-2-1-3-8-18/h1-3,7-8,10,12,17,19H,4-6,9,11,13-16H2/t17-,19+/m1/s1.
What are the key properties of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one?
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one has a molecular weight of 337.46 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one is sourced from PubChem (CID 9108423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).