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

C21H24N2O3 — CID 133125106

IUPAC[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone
SMILESO=C(c1ccc(O)cn1)N1CC[C@](O)(c2ccccc2)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C21H24N2O3/c24-16-10-11-18(22-14-16)20(25)23-13-12-21(26,15-6-2-1-3-7-15)17-8-4-5-9-19(17)23/h1-3,6-7,10-11,14,17,19,24,26H,4-5,8-9,12-13H2/t17-,19-,21+/m1/s1
InChIKeyVQCSSUNTTGRDMI-QFUCXCTJSA-N
MW352.43 g/mol
LogP3.08
Rot. Bonds2

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

[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone (PubChem CID 133125106) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone
PubChem CID133125106
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone
SMILESO=C(c1ccc(O)cn1)N1CC[C@](O)(c2ccccc2)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C21H24N2O3/c24-16-10-11-18(22-14-16)20(25)23-13-12-21(26,15-6-2-1-3-7-15)17-8-4-5-9-19(17)23/h1-3,6-7,10-11,14,17,19,24,26H,4-5,8-9,12-13H2/t17-,19-,21+/m1/s1
InChIKeyVQCSSUNTTGRDMI-QFUCXCTJSA-N
XLogP3.08
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 57445749
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-2-ylmethanone
CID 140548949
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 54580229
[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 133138540
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-fluoro-3-pyridinyl)methanone
CID 140549002
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone
CID 57454531
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 57445793
[(4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chlorophenyl)methanone
CID 140548956
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 59285681
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 59285544
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]methanone
CID 140549069
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(4-methyl-3-pyridinyl)methanone
CID 140548878

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone?
The IUPAC name of [(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone (CID 133125106) is [(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone.
What is the SMILES notation for [(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone?
The canonical SMILES for [(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone is O=C(c1ccc(O)cn1)N1CC[C@](O)(c2ccccc2)[C@@H]2CCCC[C@H]21.
What is the InChIKey of [(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone?
The InChIKey is VQCSSUNTTGRDMI-QFUCXCTJSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-16-10-11-18(22-14-16)20(25)23-13-12-21(26,15-6-2-1-3-7-15)17-8-4-5-9-19(17)23/h1-3,6-7,10-11,14,17,19,24,26H,4-5,8-9,12-13H2/t17-,19-,21+/m1/s1.
What are the key properties of [(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone?
[(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone has a molecular weight of 352.43 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(5-hydroxy-2-pyridinyl)methanone is sourced from PubChem (CID 133125106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).