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

C23H24N2O2 — CID 54587105

IUPAC3-[(4R,4aS,8aS)-1-benzoyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl]benzonitrile
SMILESN#Cc1cccc([C@@]2(O)CCN(C(=O)c3ccccc3)[C@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C23H24N2O2/c24-16-17-7-6-10-19(15-17)23(27)13-14-25(21-12-5-4-11-20(21)23)22(26)18-8-2-1-3-9-18/h1-3,6-10,15,20-21,27H,4-5,11-14H2/t20-,21-,23-/m0/s1
InChIKeyYABXQTFSCBUJLV-FUDKSRODSA-N
MW360.46 g/mol
LogP3.85
Rot. Bonds2

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

3-[(4R,4aS,8aS)-1-benzoyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl]benzonitrile (PubChem CID 54587105) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-[(4R,4aS,8aS)-1-benzoyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4R,4aS,8aS)-1-benzoyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl]benzonitrile
PubChem CID54587105
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name3-[(4R,4aS,8aS)-1-benzoyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl]benzonitrile
SMILESN#Cc1cccc([C@@]2(O)CCN(C(=O)c3ccccc3)[C@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C23H24N2O2/c24-16-17-7-6-10-19(15-17)23(27)13-14-25(21-12-5-4-11-20(21)23)22(26)18-8-2-1-3-9-18/h1-3,6-10,15,20-21,27H,4-5,11-14H2/t20-,21-,23-/m0/s1
InChIKeyYABXQTFSCBUJLV-FUDKSRODSA-N
XLogP3.85
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,4aS,8aS)-1-benzoyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl]benzonitrile?
The IUPAC name of 3-[(4R,4aS,8aS)-1-benzoyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl]benzonitrile (CID 54587105) is 3-[(4R,4aS,8aS)-1-benzoyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl]benzonitrile.
What is the SMILES notation for 3-[(4R,4aS,8aS)-1-benzoyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl]benzonitrile?
The canonical SMILES for 3-[(4R,4aS,8aS)-1-benzoyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl]benzonitrile is N#Cc1cccc([C@@]2(O)CCN(C(=O)c3ccccc3)[C@H]3CCCC[C@@H]32)c1.
What is the InChIKey of 3-[(4R,4aS,8aS)-1-benzoyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl]benzonitrile?
The InChIKey is YABXQTFSCBUJLV-FUDKSRODSA-N. The full InChI is InChI=1S/C23H24N2O2/c24-16-17-7-6-10-19(15-17)23(27)13-14-25(21-12-5-4-11-20(21)23)22(26)18-8-2-1-3-9-18/h1-3,6-10,15,20-21,27H,4-5,11-14H2/t20-,21-,23-/m0/s1.
What are the key properties of 3-[(4R,4aS,8aS)-1-benzoyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl]benzonitrile?
3-[(4R,4aS,8aS)-1-benzoyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl]benzonitrile has a molecular weight of 360.46 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,4aS,8aS)-1-benzoyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl]benzonitrile is sourced from PubChem (CID 54587105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).