[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone

C17H23NO2 — CID 8721827

IUPAC[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1
InChIInChI=1S/C17H23NO2/c1-13-5-7-14(8-6-13)16(19)18-11-10-17(20)9-3-2-4-15(17)12-18/h5-8,15,20H,2-4,9-12H2,1H3/t15-,17-/m0/s1
InChIKeyYZXNMZOKTZMCBP-RDJZCZTQSA-N
MW273.38 g/mol
LogP2.76
Rot. Bonds1

About [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone

[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone (PubChem CID 8721827) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone
PubChem CID8721827
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1
InChIInChI=1S/C17H23NO2/c1-13-5-7-14(8-6-13)16(19)18-11-10-17(20)9-3-2-4-15(17)12-18/h5-8,15,20H,2-4,9-12H2,1H3/t15-,17-/m0/s1
InChIKeyYZXNMZOKTZMCBP-RDJZCZTQSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone (CID 8721827) is [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1.
What is the InChIKey of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone?
The InChIKey is YZXNMZOKTZMCBP-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-5-7-14(8-6-13)16(19)18-11-10-17(20)9-3-2-4-15(17)12-18/h5-8,15,20H,2-4,9-12H2,1H3/t15-,17-/m0/s1.
What are the key properties of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone?
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone has a molecular weight of 273.38 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 8721827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).