[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone

C24H25N3O2S — CID 54580194

IUPAC[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccncc2)n1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C24H25N3O2S/c28-23(20-16-30-22(26-20)17-10-13-25-14-11-17)27-15-12-24(29,18-6-2-1-3-7-18)19-8-4-5-9-21(19)27/h1-3,6-7,10-11,13-14,16,19,21,29H,4-5,8-9,12,15H2/t19-,21+,24?/m1/s1
InChIKeyVUJYIIWLRJBFNL-IRJALKPHSA-N
MW419.55 g/mol
LogP4.50
Rot. Bonds3

About [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone

[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone (PubChem CID 54580194) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone
PubChem CID54580194
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccncc2)n1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C24H25N3O2S/c28-23(20-16-30-22(26-20)17-10-13-25-14-11-17)27-15-12-24(29,18-6-2-1-3-7-18)19-8-4-5-9-21(19)27/h1-3,6-7,10-11,13-14,16,19,21,29H,4-5,8-9,12,15H2/t19-,21+,24?/m1/s1
InChIKeyVUJYIIWLRJBFNL-IRJALKPHSA-N
XLogP4.50
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone (CID 54580194) is [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone is O=C(c1csc(-c2ccncc2)n1)N1CCC(O)(c2ccccc2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is VUJYIIWLRJBFNL-IRJALKPHSA-N. The full InChI is InChI=1S/C24H25N3O2S/c28-23(20-16-30-22(26-20)17-10-13-25-14-11-17)27-15-12-24(29,18-6-2-1-3-7-18)19-8-4-5-9-21(19)27/h1-3,6-7,10-11,13-14,16,19,21,29H,4-5,8-9,12,15H2/t19-,21+,24?/m1/s1.
What are the key properties of [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone?
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 419.55 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 54580194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).