(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone

C21H24N2O2 — CID 57454531

IUPAC(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC(O)(c2ccccc2)C2CCCCC21
InChIInChI=1S/C21H24N2O2/c24-20(16-10-13-22-14-11-16)23-15-12-21(25,17-6-2-1-3-7-17)18-8-4-5-9-19(18)23/h1-3,6-7,10-11,13-14,18-19,25H,4-5,8-9,12,15H2
InChIKeyLNHZKEOKCKVWRK-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.37
Rot. Bonds2

About (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone

(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone (PubChem CID 57454531) has the molecular formula C21H24N2O2 and a molecular weight of 336.43 g/mol. Its IUPAC name is (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone.

Molecular Properties

Compound Name(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone
PubChem CID57454531
Molecular FormulaC21H24N2O2
Molecular Weight336.43 g/mol
Exact Mass336.18
IUPAC Name(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC(O)(c2ccccc2)C2CCCCC21
InChIInChI=1S/C21H24N2O2/c24-20(16-10-13-22-14-11-16)23-15-12-21(25,17-6-2-1-3-7-17)18-8-4-5-9-19(18)23/h1-3,6-7,10-11,13-14,18-19,25H,4-5,8-9,12,15H2
InChIKeyLNHZKEOKCKVWRK-UHFFFAOYSA-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 (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone?
The IUPAC name of (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone (CID 57454531) is (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone.
What is the SMILES notation for (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone?
The canonical SMILES for (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCC(O)(c2ccccc2)C2CCCCC21.
What is the InChIKey of (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone?
The InChIKey is LNHZKEOKCKVWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-20(16-10-13-22-14-11-16)23-15-12-21(25,17-6-2-1-3-7-17)18-8-4-5-9-19(18)23/h1-3,6-7,10-11,13-14,18-19,25H,4-5,8-9,12,15H2.
What are the key properties of (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone?
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone 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 (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-pyridin-4-ylmethanone is sourced from PubChem (CID 57454531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).