(1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one

C18H23NO2 — CID 70364751

IUPAC(1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
SMILESCC(=O)[C@@H]1C2CC(c3ccccc3)C(=O)C[C@@H]2CCN1C
InChIInChI=1S/C18H23NO2/c1-12(20)18-16-11-15(13-6-4-3-5-7-13)17(21)10-14(16)8-9-19(18)2/h3-7,14-16,18H,8-11H2,1-2H3/t14-,15?,16?,18+/m0/s1
InChIKeyCFYJYPUFGKDETP-MMIPBJDJSA-N
MW285.39 g/mol
LogP2.66
Rot. Bonds2

About (1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one

(1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one (PubChem CID 70364751) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one.

Molecular Properties

Compound Name(1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
PubChem CID70364751
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
SMILESCC(=O)[C@@H]1C2CC(c3ccccc3)C(=O)C[C@@H]2CCN1C
InChIInChI=1S/C18H23NO2/c1-12(20)18-16-11-15(13-6-4-3-5-7-13)17(21)10-14(16)8-9-19(18)2/h3-7,14-16,18H,8-11H2,1-2H3/t14-,15?,16?,18+/m0/s1
InChIKeyCFYJYPUFGKDETP-MMIPBJDJSA-N
XLogP2.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The IUPAC name of (1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one (CID 70364751) is (1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one.
What is the SMILES notation for (1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The canonical SMILES for (1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one is CC(=O)[C@@H]1C2CC(c3ccccc3)C(=O)C[C@@H]2CCN1C.
What is the InChIKey of (1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The InChIKey is CFYJYPUFGKDETP-MMIPBJDJSA-N. The full InChI is InChI=1S/C18H23NO2/c1-12(20)18-16-11-15(13-6-4-3-5-7-13)17(21)10-14(16)8-9-19(18)2/h3-7,14-16,18H,8-11H2,1-2H3/t14-,15?,16?,18+/m0/s1.
What are the key properties of (1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
(1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one has a molecular weight of 285.39 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one is sourced from PubChem (CID 70364751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).