1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone

C21H27N3O2 — CID 59285497

IUPAC1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
SMILESCc1ccnn1CC(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H27N3O2/c1-16-11-13-22-24(16)15-20(25)23-14-12-21(26,17-7-3-2-4-8-17)18-9-5-6-10-19(18)23/h2-4,7-8,11,13,18-19,26H,5-6,9-10,12,14-15H2,1H3/t18-,19+,21-/m1/s1
InChIKeyQKTXPSVYRUCIDA-SVFBPWRDSA-N
MW353.47 g/mol
LogP2.87
Rot. Bonds3

About 1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone

1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone (PubChem CID 59285497) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
PubChem CID59285497
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
SMILESCc1ccnn1CC(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C21H27N3O2/c1-16-11-13-22-24(16)15-20(25)23-14-12-21(26,17-7-3-2-4-8-17)18-9-5-6-10-19(18)23/h2-4,7-8,11,13,18-19,26H,5-6,9-10,12,14-15H2,1H3/t18-,19+,21-/m1/s1
InChIKeyQKTXPSVYRUCIDA-SVFBPWRDSA-N
XLogP2.87
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone 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 1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone (CID 59285497) is 1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone is Cc1ccnn1CC(=O)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone?
The InChIKey is QKTXPSVYRUCIDA-SVFBPWRDSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-11-13-22-24(16)15-20(25)23-14-12-21(26,17-7-3-2-4-8-17)18-9-5-6-10-19(18)23/h2-4,7-8,11,13,18-19,26H,5-6,9-10,12,14-15H2,1H3/t18-,19+,21-/m1/s1.
What are the key properties of 1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone?
1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 59285497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).