(2S,4aS,5R,8aR)-1-benzoyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one

C20H27NO2 — CID 11141521

IUPAC(2S,4aS,5R,8aR)-1-benzoyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one
SMILESCCC[C@H]1CC[C@@H]2[C@@H](CCC(=O)[C@@H]2C)N1C(=O)c1ccccc1
InChIInChI=1S/C20H27NO2/c1-3-7-16-10-11-17-14(2)19(22)13-12-18(17)21(16)20(23)15-8-5-4-6-9-15/h4-6,8-9,14,16-18H,3,7,10-13H2,1-2H3/t14-,16+,17+,18-/m1/s1
InChIKeyAQFWVQKRKCAHEK-LAVFITLUSA-N
MW313.44 g/mol
LogP4.08
Rot. Bonds3

About (2S,4aS,5R,8aR)-1-benzoyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one

(2S,4aS,5R,8aR)-1-benzoyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one (PubChem CID 11141521) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2S,4aS,5R,8aR)-1-benzoyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one.

Molecular Properties

Compound Name(2S,4aS,5R,8aR)-1-benzoyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one
PubChem CID11141521
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(2S,4aS,5R,8aR)-1-benzoyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one
SMILESCCC[C@H]1CC[C@@H]2[C@@H](CCC(=O)[C@@H]2C)N1C(=O)c1ccccc1
InChIInChI=1S/C20H27NO2/c1-3-7-16-10-11-17-14(2)19(22)13-12-18(17)21(16)20(23)15-8-5-4-6-9-15/h4-6,8-9,14,16-18H,3,7,10-13H2,1-2H3/t14-,16+,17+,18-/m1/s1
InChIKeyAQFWVQKRKCAHEK-LAVFITLUSA-N
XLogP4.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,4aS,5R,8aR)-1-benzoyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,5R,8aR)-1-benzoyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one?
The IUPAC name of (2S,4aS,5R,8aR)-1-benzoyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one (CID 11141521) is (2S,4aS,5R,8aR)-1-benzoyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one.
What is the SMILES notation for (2S,4aS,5R,8aR)-1-benzoyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one?
The canonical SMILES for (2S,4aS,5R,8aR)-1-benzoyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one is CCC[C@H]1CC[C@@H]2[C@@H](CCC(=O)[C@@H]2C)N1C(=O)c1ccccc1.
What is the InChIKey of (2S,4aS,5R,8aR)-1-benzoyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one?
The InChIKey is AQFWVQKRKCAHEK-LAVFITLUSA-N. The full InChI is InChI=1S/C20H27NO2/c1-3-7-16-10-11-17-14(2)19(22)13-12-18(17)21(16)20(23)15-8-5-4-6-9-15/h4-6,8-9,14,16-18H,3,7,10-13H2,1-2H3/t14-,16+,17+,18-/m1/s1.
What are the key properties of (2S,4aS,5R,8aR)-1-benzoyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one?
(2S,4aS,5R,8aR)-1-benzoyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one has a molecular weight of 313.44 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,5R,8aR)-1-benzoyl-5-methyl-2-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one is sourced from PubChem (CID 11141521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).