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

C22H24ClNO2 — CID 54580225

IUPAC[(4R,4aS,8aS)-4-(3-chlorophenyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@](O)(c2cccc(Cl)c2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C22H24ClNO2/c23-18-10-6-9-17(15-18)22(26)13-14-24(20-12-5-4-11-19(20)22)21(25)16-7-2-1-3-8-16/h1-3,6-10,15,19-20,26H,4-5,11-14H2/t19-,20-,22-/m0/s1
InChIKeyNELKNAISVNGJAO-ONTIZHBOSA-N
MW369.89 g/mol
LogP4.63
Rot. Bonds2

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

[(4R,4aS,8aS)-4-(3-chlorophenyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone (PubChem CID 54580225) has the molecular formula C22H24ClNO2 and a molecular weight of 369.89 g/mol. Its IUPAC name is [(4R,4aS,8aS)-4-(3-chlorophenyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4R,4aS,8aS)-4-(3-chlorophenyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone
PubChem CID54580225
Molecular FormulaC22H24ClNO2
Molecular Weight369.89 g/mol
Exact Mass369.15
IUPAC Name[(4R,4aS,8aS)-4-(3-chlorophenyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@](O)(c2cccc(Cl)c2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C22H24ClNO2/c23-18-10-6-9-17(15-18)22(26)13-14-24(20-12-5-4-11-19(20)22)21(25)16-7-2-1-3-8-16/h1-3,6-10,15,19-20,26H,4-5,11-14H2/t19-,20-,22-/m0/s1
InChIKeyNELKNAISVNGJAO-ONTIZHBOSA-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 [(4R,4aS,8aS)-4-(3-chlorophenyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone?
The IUPAC name of [(4R,4aS,8aS)-4-(3-chlorophenyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone (CID 54580225) is [(4R,4aS,8aS)-4-(3-chlorophenyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone.
What is the SMILES notation for [(4R,4aS,8aS)-4-(3-chlorophenyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone?
The canonical SMILES for [(4R,4aS,8aS)-4-(3-chlorophenyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC[C@](O)(c2cccc(Cl)c2)[C@H]2CCCC[C@@H]21.
What is the InChIKey of [(4R,4aS,8aS)-4-(3-chlorophenyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone?
The InChIKey is NELKNAISVNGJAO-ONTIZHBOSA-N. The full InChI is InChI=1S/C22H24ClNO2/c23-18-10-6-9-17(15-18)22(26)13-14-24(20-12-5-4-11-19(20)22)21(25)16-7-2-1-3-8-16/h1-3,6-10,15,19-20,26H,4-5,11-14H2/t19-,20-,22-/m0/s1.
What are the key properties of [(4R,4aS,8aS)-4-(3-chlorophenyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone?
[(4R,4aS,8aS)-4-(3-chlorophenyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone 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 [(4R,4aS,8aS)-4-(3-chlorophenyl)-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone is sourced from PubChem (CID 54580225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).