[(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate

C23H25NO3 — CID 5338357

IUPAC[(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate
SMILESO=C(O[C@H]1CCN(C(=O)c2ccccc2)[C@@H]2CCCC[C@H]12)c1ccccc1
InChIInChI=1S/C23H25NO3/c25-22(17-9-3-1-4-10-17)24-16-15-21(19-13-7-8-14-20(19)24)27-23(26)18-11-5-2-6-12-18/h1-6,9-12,19-21H,7-8,13-16H2/t19-,20+,21-/m0/s1
InChIKeyAZFUUABVSMLYRP-HBMCJLEFSA-N
MW363.46 g/mol
LogP4.32
Rot. Bonds3

About [(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate

[(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate (PubChem CID 5338357) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is [(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate.

Molecular Properties

Compound Name[(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate
PubChem CID5338357
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name[(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate
SMILESO=C(O[C@H]1CCN(C(=O)c2ccccc2)[C@@H]2CCCC[C@H]12)c1ccccc1
InChIInChI=1S/C23H25NO3/c25-22(17-9-3-1-4-10-17)24-16-15-21(19-13-7-8-14-20(19)24)27-23(26)18-11-5-2-6-12-18/h1-6,9-12,19-21H,7-8,13-16H2/t19-,20+,21-/m0/s1
InChIKeyAZFUUABVSMLYRP-HBMCJLEFSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate with MolForge

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Related Compounds

[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone
CID 5338329
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[(4R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-4-yl] benzoate
CID 11871585
N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide
CID 51724472
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(1R,2S)-2-(4-phenylpiperidin-1-yl)cyclohexyl] benzoate
CID 40555068
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
(4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone
CID 19833405
[(1S,2S)-2-bromocyclooctyl] benzoate
CID 135055560
8-tricyclo[5.2.1.02,6]decanyl benzoate
CID 4024084
(4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 754278
(2-hydroxypiperidin-1-yl)-phenylmethanone
CID 14920288

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate?
The IUPAC name of [(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate (CID 5338357) is [(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate.
What is the SMILES notation for [(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate?
The canonical SMILES for [(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate is O=C(O[C@H]1CCN(C(=O)c2ccccc2)[C@@H]2CCCC[C@H]12)c1ccccc1.
What is the InChIKey of [(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate?
The InChIKey is AZFUUABVSMLYRP-HBMCJLEFSA-N. The full InChI is InChI=1S/C23H25NO3/c25-22(17-9-3-1-4-10-17)24-16-15-21(19-13-7-8-14-20(19)24)27-23(26)18-11-5-2-6-12-18/h1-6,9-12,19-21H,7-8,13-16H2/t19-,20+,21-/m0/s1.
What are the key properties of [(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate?
[(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate has a molecular weight of 363.46 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate is sourced from PubChem (CID 5338357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).