(4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one

C23H26ClNO2 — CID 22818582

IUPAC(4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
SMILESO=C1CC[C@H]2CN(CCc3ccccc3Cl)CC[C@@]2(c2cccc(O)c2)C1
InChIInChI=1S/C23H26ClNO2/c24-22-7-2-1-4-17(22)10-12-25-13-11-23(18-5-3-6-20(26)14-18)15-21(27)9-8-19(23)16-25/h1-7,14,19,26H,8-13,15-16H2/t19-,23-/m0/s1
InChIKeyWZXSPUPTWZHOJJ-CVDCTZTESA-N
MW383.92 g/mol
LogP4.60
Rot. Bonds4

About (4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one

(4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one (PubChem CID 22818582) has the molecular formula C23H26ClNO2 and a molecular weight of 383.92 g/mol. Its IUPAC name is (4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name(4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
PubChem CID22818582
Molecular FormulaC23H26ClNO2
Molecular Weight383.92 g/mol
Exact Mass383.17
IUPAC Name(4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
SMILESO=C1CC[C@H]2CN(CCc3ccccc3Cl)CC[C@@]2(c2cccc(O)c2)C1
InChIInChI=1S/C23H26ClNO2/c24-22-7-2-1-4-17(22)10-12-25-13-11-23(18-5-3-6-20(26)14-18)15-21(27)9-8-19(23)16-25/h1-7,14,19,26H,8-13,15-16H2/t19-,23-/m0/s1
InChIKeyWZXSPUPTWZHOJJ-CVDCTZTESA-N
XLogP4.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The IUPAC name of (4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one (CID 22818582) is (4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one.
What is the SMILES notation for (4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The canonical SMILES for (4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one is O=C1CC[C@H]2CN(CCc3ccccc3Cl)CC[C@@]2(c2cccc(O)c2)C1.
What is the InChIKey of (4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The InChIKey is WZXSPUPTWZHOJJ-CVDCTZTESA-N. The full InChI is InChI=1S/C23H26ClNO2/c24-22-7-2-1-4-17(22)10-12-25-13-11-23(18-5-3-6-20(26)14-18)15-21(27)9-8-19(23)16-25/h1-7,14,19,26H,8-13,15-16H2/t19-,23-/m0/s1.
What are the key properties of (4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
(4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one has a molecular weight of 383.92 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-[2-(2-chlorophenyl)ethyl]-4a-(3-hydroxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 22818582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).