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

C20H23N3O2 — CID 54587111

IUPAC[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H23N3O2/c24-19(17-10-12-21-14-22-17)23-13-11-20(25,15-6-2-1-3-7-15)16-8-4-5-9-18(16)23/h1-3,6-7,10,12,14,16,18,25H,4-5,8-9,11,13H2/t16-,18+,20-/m1/s1
InChIKeyGINXDHZODBJPKX-IMFGXOCKSA-N
MW337.42 g/mol
LogP2.77
Rot. Bonds2

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

[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-4-ylmethanone (PubChem CID 54587111) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-4-ylmethanone
PubChem CID54587111
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H23N3O2/c24-19(17-10-12-21-14-22-17)23-13-11-20(25,15-6-2-1-3-7-15)16-8-4-5-9-18(16)23/h1-3,6-7,10,12,14,16,18,25H,4-5,8-9,11,13H2/t16-,18+,20-/m1/s1
InChIKeyGINXDHZODBJPKX-IMFGXOCKSA-N
XLogP2.77
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

6-(4-hydroxy-4-phenylpiperidin-1-yl)-1-methyl-4-(pyrimidin-4-yl)pyridin-2(1H)-one
CID 46871676
cis-rac-((4S,4aR,8aS)-4-hydroxy-4-phenyloctahydroquinolin-1(2H)-yl)(pyrimidin-2-yl)methanone
CID 54586106
N-(5-hydroxy-2-adamantyl)-2-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide
CID 67466239
2-[(2R)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
CID 67467589
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1,6-naphthyridin-2-yl)methanone
CID 54580227
(4-Benzyl-4-hydroxypiperidin-1-yl)(2-(pyrimidin-4-yl)phenyl)methanone
CID 86680854
(4-Benzyl-4-hydroxypiperidin-1-yl)(2-(pyrimidin-4-yl)pyridin-3-yl)methanone
CID 86680859
[4-Hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-ylphenyl)methanone
CID 89491783
US10239838, Example 32
CID 121413896
N-ethyl-N-(2-((4-(2-hydroxypropan-2-yl)pyrimidin-2-yl)(methyl)amino)ethyl)-3-phenylpicolinamide
CID 121416939
9-[2-(4-Fluorophenyl)-2-hydroxypropyl]-7,7-dimethyl-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
CID 10136205
2-[4-Hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-6-phenylpyrimidine-4-carboxamide
CID 15603887

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-4-ylmethanone (CID 54587111) is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-4-ylmethanone is O=C(c1ccncn1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-4-ylmethanone?
The InChIKey is GINXDHZODBJPKX-IMFGXOCKSA-N. The full InChI is InChI=1S/C20H23N3O2/c24-19(17-10-12-21-14-22-17)23-13-11-20(25,15-6-2-1-3-7-15)16-8-4-5-9-18(16)23/h1-3,6-7,10,12,14,16,18,25H,4-5,8-9,11,13H2/t16-,18+,20-/m1/s1.
What are the key properties of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-4-ylmethanone?
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-4-ylmethanone has a molecular weight of 337.42 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 54587111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).