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

C28H36N2O6 — CID 124825551

IUPACethyl 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
SMILESCCOC(=O)c1ccccc1NC(=O)CN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C28H36N2O6/c1-4-36-27(32)20-9-5-6-11-23(20)29-25(31)18-30-16-15-28(33)14-8-7-10-22(28)26(30)21-17-19(34-2)12-13-24(21)35-3/h5-6,9,11-13,17,22,26,33H,4,7-8,10,14-16,18H2,1-3H3,(H,29,31)/t22-,26-,28-/m1/s1
InChIKeyCYJDOTYHYSUICT-DUFKRMHYSA-N
MW496.60 g/mol
LogP4.19
Rot. Bonds8

About 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

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 (PubChem CID 124825551) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID124825551
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccccc1NC(=O)CN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C28H36N2O6/c1-4-36-27(32)20-9-5-6-11-23(20)29-25(31)18-30-16-15-28(33)14-8-7-10-22(28)26(30)21-17-19(34-2)12-13-24(21)35-3/h5-6,9,11-13,17,22,26,33H,4,7-8,10,14-16,18H2,1-3H3,(H,29,31)/t22-,26-,28-/m1/s1
InChIKeyCYJDOTYHYSUICT-DUFKRMHYSA-N
XLogP4.19
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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,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)-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,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
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
2-[(1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 7562016
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-[(1S,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-naphthalen-1-ylacetamide
CID 51705194
(1R)-1-(2,5-dimethoxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 127254244
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,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 26917775
2-[(1R,4aS,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
CID 11888606

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccccc1NC(=O)CN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1cc(OC)ccc1OC.
What is the InChIKey of 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?
The InChIKey is CYJDOTYHYSUICT-DUFKRMHYSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-4-36-27(32)20-9-5-6-11-23(20)29-25(31)18-30-16-15-28(33)14-8-7-10-22(28)26(30)21-17-19(34-2)12-13-24(21)35-3/h5-6,9,11-13,17,22,26,33H,4,7-8,10,14-16,18H2,1-3H3,(H,29,31)/t22-,26-,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 496.60 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124825551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).