(2S,3R,4aS,8aS)-1-acetyl-3-ethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

C19H25NO2 — CID 139054948

IUPAC(2S,3R,4aS,8aS)-1-acetyl-3-ethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESCC[C@H]1C(=O)[C@H]2CCCC[C@@H]2N(C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C19H25NO2/c1-3-15-18(14-9-5-4-6-10-14)20(13(2)21)17-12-8-7-11-16(17)19(15)22/h4-6,9-10,15-18H,3,7-8,11-12H2,1-2H3/t15-,16+,17+,18-/m1/s1
InChIKeyMCKJGDGTZVRWNA-VSZNYVQBSA-N
MW299.41 g/mol
LogP3.74
Rot. Bonds2

About (2S,3R,4aS,8aS)-1-acetyl-3-ethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

(2S,3R,4aS,8aS)-1-acetyl-3-ethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (PubChem CID 139054948) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (2S,3R,4aS,8aS)-1-acetyl-3-ethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.

Molecular Properties

Compound Name(2S,3R,4aS,8aS)-1-acetyl-3-ethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
PubChem CID139054948
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(2S,3R,4aS,8aS)-1-acetyl-3-ethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESCC[C@H]1C(=O)[C@H]2CCCC[C@@H]2N(C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C19H25NO2/c1-3-15-18(14-9-5-4-6-10-14)20(13(2)21)17-12-8-7-11-16(17)19(15)22/h4-6,9-10,15-18H,3,7-8,11-12H2,1-2H3/t15-,16+,17+,18-/m1/s1
InChIKeyMCKJGDGTZVRWNA-VSZNYVQBSA-N
XLogP3.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4aS,8aS)-1-acetyl-3-ethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The IUPAC name of (2S,3R,4aS,8aS)-1-acetyl-3-ethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (CID 139054948) is (2S,3R,4aS,8aS)-1-acetyl-3-ethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.
What is the SMILES notation for (2S,3R,4aS,8aS)-1-acetyl-3-ethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The canonical SMILES for (2S,3R,4aS,8aS)-1-acetyl-3-ethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is CC[C@H]1C(=O)[C@H]2CCCC[C@@H]2N(C(C)=O)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4aS,8aS)-1-acetyl-3-ethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The InChIKey is MCKJGDGTZVRWNA-VSZNYVQBSA-N. The full InChI is InChI=1S/C19H25NO2/c1-3-15-18(14-9-5-4-6-10-14)20(13(2)21)17-12-8-7-11-16(17)19(15)22/h4-6,9-10,15-18H,3,7-8,11-12H2,1-2H3/t15-,16+,17+,18-/m1/s1.
What are the key properties of (2S,3R,4aS,8aS)-1-acetyl-3-ethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
(2S,3R,4aS,8aS)-1-acetyl-3-ethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one has a molecular weight of 299.41 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4aS,8aS)-1-acetyl-3-ethyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is sourced from PubChem (CID 139054948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).