[(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone

C21H24N2O2 — CID 54586103

IUPAC[(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@](O)(c2cccnc2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C21H24N2O2/c24-20(16-7-2-1-3-8-16)23-14-12-21(25,17-9-6-13-22-15-17)18-10-4-5-11-19(18)23/h1-3,6-9,13,15,18-19,25H,4-5,10-12,14H2/t18-,19-,21-/m0/s1
InChIKeyQUQOHJUVPMZWIK-ZJOUEHCJSA-N
MW336.43 g/mol
LogP3.37
Rot. Bonds2

About [(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone

[(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone (PubChem CID 54586103) has the molecular formula C21H24N2O2 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone
PubChem CID54586103
Molecular FormulaC21H24N2O2
Molecular Weight336.43 g/mol
Exact Mass336.18
IUPAC Name[(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@](O)(c2cccnc2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C21H24N2O2/c24-20(16-7-2-1-3-8-16)23-14-12-21(25,17-9-6-13-22-15-17)18-10-4-5-11-19(18)23/h1-3,6-9,13,15,18-19,25H,4-5,10-12,14H2/t18-,19-,21-/m0/s1
InChIKeyQUQOHJUVPMZWIK-ZJOUEHCJSA-N
XLogP3.37
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone?
The IUPAC name of [(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone (CID 54586103) is [(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone.
What is the SMILES notation for [(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone?
The canonical SMILES for [(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC[C@](O)(c2cccnc2)[C@H]2CCCC[C@@H]21.
What is the InChIKey of [(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone?
The InChIKey is QUQOHJUVPMZWIK-ZJOUEHCJSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-20(16-7-2-1-3-8-16)23-14-12-21(25,17-9-6-13-22-15-17)18-10-4-5-11-19(18)23/h1-3,6-9,13,15,18-19,25H,4-5,10-12,14H2/t18-,19-,21-/m0/s1.
What are the key properties of [(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone?
[(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone has a molecular weight of 336.43 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone is sourced from PubChem (CID 54586103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).