2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide

C27H34N2O4 — CID 98359272

IUPAC2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
SMILESC=CCOc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H34N2O4/c1-3-18-33-23-11-7-20(8-12-23)26-24-6-4-5-15-27(24,31)16-17-29(26)19-25(30)28-21-9-13-22(32-2)14-10-21/h3,7-14,24,26,31H,1,4-6,15-19H2,2H3,(H,28,30)/t24-,26-,27+/m1/s1
InChIKeyFAGWXHRYXJSUFW-IEUSDUHPSA-N
MW450.58 g/mol
LogP4.57
Rot. Bonds8

About 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide

2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 98359272) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID98359272
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
SMILESC=CCOc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H34N2O4/c1-3-18-33-23-11-7-20(8-12-23)26-24-6-4-5-15-27(24,31)16-17-29(26)19-25(30)28-21-9-13-22(32-2)14-10-21/h3,7-14,24,26,31H,1,4-6,15-19H2,2H3,(H,28,30)/t24-,26-,27+/m1/s1
InChIKeyFAGWXHRYXJSUFW-IEUSDUHPSA-N
XLogP4.57
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 100821726
2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide
CID 98354755
2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110152335
2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 127254235
2-[(1R,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 6569001
2-[(1R)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 127254158
2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 6573677
2-[(1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 2021262
2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 100890434
2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 51705128
2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 6576280
2-[(1S,4aR,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 6358247

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide (CID 98359272) is 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide is C=CCOc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is FAGWXHRYXJSUFW-IEUSDUHPSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-3-18-33-23-11-7-20(8-12-23)26-24-6-4-5-15-27(24,31)16-17-29(26)19-25(30)28-21-9-13-22(32-2)14-10-21/h3,7-14,24,26,31H,1,4-6,15-19H2,2H3,(H,28,30)/t24-,26-,27+/m1/s1.
What are the key properties of 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide?
2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 450.58 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 98359272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).