[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone

C17H21Cl2NO2 — CID 9225736

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
SMILESCOc1c(Cl)cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1Cl
InChIInChI=1S/C17H21Cl2NO2/c1-22-16-14(18)8-13(9-15(16)19)17(21)20-7-6-11-4-2-3-5-12(11)10-20/h8-9,11-12H,2-7,10H2,1H3/t11-,12-/m0/s1
InChIKeyGFUVEGQUOIOYMD-RYUDHWBXSA-N
MW342.27 g/mol
LogP4.65
Rot. Bonds2

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone (PubChem CID 9225736) has the molecular formula C17H21Cl2NO2 and a molecular weight of 342.27 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
PubChem CID9225736
Molecular FormulaC17H21Cl2NO2
Molecular Weight342.27 g/mol
Exact Mass341.09
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
SMILESCOc1c(Cl)cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1Cl
InChIInChI=1S/C17H21Cl2NO2/c1-22-16-14(18)8-13(9-15(16)19)17(21)20-7-6-11-4-2-3-5-12(11)10-20/h8-9,11-12H,2-7,10H2,1H3/t11-,12-/m0/s1
InChIKeyGFUVEGQUOIOYMD-RYUDHWBXSA-N
XLogP4.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone (CID 9225736) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone is COc1c(Cl)cc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1Cl.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone?
The InChIKey is GFUVEGQUOIOYMD-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21Cl2NO2/c1-22-16-14(18)8-13(9-15(16)19)17(21)20-7-6-11-4-2-3-5-12(11)10-20/h8-9,11-12H,2-7,10H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone has a molecular weight of 342.27 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3,5-dichloro-4-methoxyphenyl)methanone is sourced from PubChem (CID 9225736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).