2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide

C27H44N2O4 — CID 125407333

IUPAC2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide
SMILESCCCC[C@H](CC)CNC(=O)CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C27H44N2O4/c1-5-7-10-20(6-2)18-28-25(30)19-29-16-15-27(31)14-9-8-11-23(27)26(29)22-17-21(32-3)12-13-24(22)33-4/h12-13,17,20,23,26,31H,5-11,14-16,18-19H2,1-4H3,(H,28,30)/t20-,23-,26-,27+/m0/s1
InChIKeyBACBBWRARCHFCT-VPGCXLQWSA-N
MW460.66 g/mol
LogP4.70
Rot. Bonds11

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

2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide (PubChem CID 125407333) has the molecular formula C27H44N2O4 and a molecular weight of 460.66 g/mol. Its IUPAC name is 2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide.

Molecular Properties

Compound Name2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide
PubChem CID125407333
Molecular FormulaC27H44N2O4
Molecular Weight460.66 g/mol
Exact Mass460.33
IUPAC Name2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide
SMILESCCCC[C@H](CC)CNC(=O)CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C27H44N2O4/c1-5-7-10-20(6-2)18-28-25(30)19-29-16-15-27(31)14-9-8-11-23(27)26(29)22-17-21(32-3)12-13-24(22)33-4/h12-13,17,20,23,26,31H,5-11,14-16,18-19H2,1-4H3,(H,28,30)/t20-,23-,26-,27+/m0/s1
InChIKeyBACBBWRARCHFCT-VPGCXLQWSA-N
XLogP4.70
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide
CID 7001530
2-[(1R,4aS,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
CID 11888606
2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide
CID 93117690
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
ethyl 2-[[2-[(1S,4aR,8aR)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]benzoate
CID 124825551
N-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide
CID 127254092
2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
CID 7001195
2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
CID 7001041
2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 4555854
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,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dichlorophenyl)acetamide
CID 2011088
(1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 127254244

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide?
The IUPAC name of 2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide (CID 125407333) is 2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide.
What is the SMILES notation for 2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide?
The canonical SMILES for 2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide is CCCC[C@H](CC)CNC(=O)CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of 2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide?
The InChIKey is BACBBWRARCHFCT-VPGCXLQWSA-N. The full InChI is InChI=1S/C27H44N2O4/c1-5-7-10-20(6-2)18-28-25(30)19-29-16-15-27(31)14-9-8-11-23(27)26(29)22-17-21(32-3)12-13-24(22)33-4/h12-13,17,20,23,26,31H,5-11,14-16,18-19H2,1-4H3,(H,28,30)/t20-,23-,26-,27+/m0/s1.
What are the key properties of 2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide?
2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide has a molecular weight of 460.66 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-[(2S)-2-ethylhexyl]acetamide is sourced from PubChem (CID 125407333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).