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

C22H24ClNO2 — CID 59285574

IUPAC[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C22H24ClNO2/c23-18-10-6-7-16(15-18)21(25)24-14-13-22(26,17-8-2-1-3-9-17)19-11-4-5-12-20(19)24/h1-3,6-10,15,19-20,26H,4-5,11-14H2/t19-,20-,22-/m1/s1
InChIKeyVOCKIMXFSKSCAX-KCZVDYSFSA-N
MW369.89 g/mol
LogP4.63
Rot. Bonds2

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

[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone (PubChem CID 59285574) has the molecular formula C22H24ClNO2 and a molecular weight of 369.89 g/mol. Its IUPAC name is [(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone
PubChem CID59285574
Molecular FormulaC22H24ClNO2
Molecular Weight369.89 g/mol
Exact Mass369.15
IUPAC Name[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C22H24ClNO2/c23-18-10-6-7-16(15-18)21(25)24-14-13-22(26,17-8-2-1-3-9-17)19-11-4-5-12-20(19)24/h1-3,6-10,15,19-20,26H,4-5,11-14H2/t19-,20-,22-/m1/s1
InChIKeyVOCKIMXFSKSCAX-KCZVDYSFSA-N
XLogP4.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone (CID 59285574) is [(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone is O=C(c1cccc(Cl)c1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@H]21.
What is the InChIKey of [(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is VOCKIMXFSKSCAX-KCZVDYSFSA-N. The full InChI is InChI=1S/C22H24ClNO2/c23-18-10-6-7-16(15-18)21(25)24-14-13-22(26,17-8-2-1-3-9-17)19-11-4-5-12-20(19)24/h1-3,6-10,15,19-20,26H,4-5,11-14H2/t19-,20-,22-/m1/s1.
What are the key properties of [(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone?
[(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 369.89 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 59285574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).