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

C20H28N2O3 — CID 57445839

IUPAC(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[(3R)-morpholin-3-yl]methanone
SMILESO=C([C@H]1COCCN1)N1CCC(O)(c2ccccc2)C2CCCCC21
InChIInChI=1S/C20H28N2O3/c23-19(17-14-25-13-11-21-17)22-12-10-20(24,15-6-2-1-3-7-15)16-8-4-5-9-18(16)22/h1-3,6-7,16-18,21,24H,4-5,8-14H2/t16?,17-,18?,20?/m1/s1
InChIKeyAOWSPITYNSPQMY-PLKGECRYSA-N
MW344.46 g/mol
LogP1.65
Rot. Bonds2

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

(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[(3R)-morpholin-3-yl]methanone (PubChem CID 57445839) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[(3R)-morpholin-3-yl]methanone.

Molecular Properties

Compound Name(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[(3R)-morpholin-3-yl]methanone
PubChem CID57445839
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[(3R)-morpholin-3-yl]methanone
SMILESO=C([C@H]1COCCN1)N1CCC(O)(c2ccccc2)C2CCCCC21
InChIInChI=1S/C20H28N2O3/c23-19(17-14-25-13-11-21-17)22-12-10-20(24,15-6-2-1-3-7-15)16-8-4-5-9-18(16)22/h1-3,6-7,16-18,21,24H,4-5,8-14H2/t16?,17-,18?,20?/m1/s1
InChIKeyAOWSPITYNSPQMY-PLKGECRYSA-N
XLogP1.65
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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)-[(3R)-morpholin-3-yl]methanone?
The IUPAC name of (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[(3R)-morpholin-3-yl]methanone (CID 57445839) is (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[(3R)-morpholin-3-yl]methanone.
What is the SMILES notation for (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[(3R)-morpholin-3-yl]methanone?
The canonical SMILES for (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[(3R)-morpholin-3-yl]methanone is O=C([C@H]1COCCN1)N1CCC(O)(c2ccccc2)C2CCCCC21.
What is the InChIKey of (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[(3R)-morpholin-3-yl]methanone?
The InChIKey is AOWSPITYNSPQMY-PLKGECRYSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-19(17-14-25-13-11-21-17)22-12-10-20(24,15-6-2-1-3-7-15)16-8-4-5-9-18(16)22/h1-3,6-7,16-18,21,24H,4-5,8-14H2/t16?,17-,18?,20?/m1/s1.
What are the key properties of (4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[(3R)-morpholin-3-yl]methanone?
(4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)-[(3R)-morpholin-3-yl]methanone has a molecular weight of 344.46 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 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)-[(3R)-morpholin-3-yl]methanone is sourced from PubChem (CID 57445839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).