3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one

C21H24N2O3 — CID 59285609

IUPAC3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C21H24N2O3/c24-19-16(9-6-13-22-19)20(25)23-14-12-21(26,15-7-2-1-3-8-15)17-10-4-5-11-18(17)23/h1-3,6-9,13,17-18,26H,4-5,10-12,14H2,(H,22,24)/t17-,18+,21-/m0/s1
InChIKeyYHIAMYRUKKYGQE-UEXGIBASSA-N
MW352.43 g/mol
LogP2.67
Rot. Bonds2

About 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one

3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one (PubChem CID 59285609) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one
PubChem CID59285609
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIInChI=1S/C21H24N2O3/c24-19-16(9-6-13-22-19)20(25)23-14-12-21(26,15-7-2-1-3-8-15)17-10-4-5-11-18(17)23/h1-3,6-9,13,17-18,26H,4-5,10-12,14H2,(H,22,24)/t17-,18+,21-/m0/s1
InChIKeyYHIAMYRUKKYGQE-UEXGIBASSA-N
XLogP2.67
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 54580223
5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one
CID 54580230
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-piperazin-2-ylmethanone
CID 54587110
4-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]pyrrolidin-2-one
CID 54586108
[(4R,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 54587074
5-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]carbonyl}-1-methyl-2(1H)-pyridinone
CID 56891954
N-allyl-2-(4-hydroxy-4-phenyloctahydroquinolin-1(2H)-yl)acetamide
CID 91835687
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)piperazin-2-yl]methanone
CID 59285533
3-[[4-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]methyl]-1H-pyridin-2-one
CID 68391816
(4-Hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[1-(2,2,2-trifluoroethyl)piperazin-2-yl]methanone
CID 68428895
[(4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)piperazin-2-yl]methanone
CID 68428896
[(4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[1-(2,2,2-trifluoroethyl)piperazin-2-yl]methanone
CID 140548972

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one (CID 59285609) is 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one is O=C(c1ccc[nH]c1=O)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21.
What is the InChIKey of 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is YHIAMYRUKKYGQE-UEXGIBASSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-19-16(9-6-13-22-19)20(25)23-14-12-21(26,15-7-2-1-3-8-15)17-10-4-5-11-18(17)23/h1-3,6-9,13,17-18,26H,4-5,10-12,14H2,(H,22,24)/t17-,18+,21-/m0/s1.
What are the key properties of 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one?
3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 352.43 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 59285609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).