2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide

C25H32N2O5 — CID 127254235

IUPAC2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCC3(O)CCCCC3[C@@H]2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C25H32N2O5/c1-31-19-9-7-18(8-10-19)26-23(29)16-27-14-13-25(30)12-4-3-5-20(25)24(27)17-6-11-21(28)22(15-17)32-2/h6-11,15,20,24,28,30H,3-5,12-14,16H2,1-2H3,(H,26,29)/t20?,24-,25?/m0/s1
InChIKeySNTJTEVKGUJQCL-SILAFFCESA-N
MW440.54 g/mol
LogP3.72
Rot. Bonds6

About 2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide

2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 127254235) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID127254235
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCC3(O)CCCCC3[C@@H]2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C25H32N2O5/c1-31-19-9-7-18(8-10-19)26-23(29)16-27-14-13-25(30)12-4-3-5-20(25)24(27)17-6-11-21(28)22(15-17)32-2/h6-11,15,20,24,28,30H,3-5,12-14,16H2,1-2H3,(H,26,29)/t20?,24-,25?/m0/s1
InChIKeySNTJTEVKGUJQCL-SILAFFCESA-N
XLogP3.72
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 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) is 2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2CCC3(O)CCCCC3[C@@H]2c2ccc(O)c(OC)c2)cc1.
What is the InChIKey of 2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is SNTJTEVKGUJQCL-SILAFFCESA-N. The full InChI is InChI=1S/C25H32N2O5/c1-31-19-9-7-18(8-10-19)26-23(29)16-27-14-13-25(30)12-4-3-5-20(25)24(27)17-6-11-21(28)22(15-17)32-2/h6-11,15,20,24,28,30H,3-5,12-14,16H2,1-2H3,(H,26,29)/t20?,24-,25?/m0/s1.
What are the key properties of 2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide?
2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 440.54 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 127254235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).