methyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

C39H43F3N2O8 — CID 71500477

IUPACmethyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@H](CC(=O)NCc3cccc(C(F)(F)F)c3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@@H](COCc1ccccc1)O[C@H]2C
InChIInChI=1S/C39H43F3N2O8/c1-25-38(37(47)50-4)21-29(19-35(45)43-22-28-11-8-12-30(17-28)39(40,41)42)36(46)44(16-15-26-13-14-32(48-2)33(18-26)49-3)34(38)20-31(52-25)24-51-23-27-9-6-5-7-10-27/h5-14,17-18,20,25,29,31H,15-16,19,21-24H2,1-4H3,(H,43,45)/t25-,29-,31-,38+/m0/s1
InChIKeyGFOXGRJOJRUMGV-OUMHJYLASA-N
MW724.77 g/mol
LogP5.87
Rot. Bonds14

About methyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

methyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (PubChem CID 71500477) has the molecular formula C39H43F3N2O8 and a molecular weight of 724.77 g/mol. Its IUPAC name is methyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
PubChem CID71500477
Molecular FormulaC39H43F3N2O8
Molecular Weight724.77 g/mol
Exact Mass724.30
IUPAC Namemethyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
SMILESCOC(=O)[C@@]12C[C@H](CC(=O)NCc3cccc(C(F)(F)F)c3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@@H](COCc1ccccc1)O[C@H]2C
InChIInChI=1S/C39H43F3N2O8/c1-25-38(37(47)50-4)21-29(19-35(45)43-22-28-11-8-12-30(17-28)39(40,41)42)36(46)44(16-15-26-13-14-32(48-2)33(18-26)49-3)34(38)20-31(52-25)24-51-23-27-9-6-5-7-10-27/h5-14,17-18,20,25,29,31H,15-16,19,21-24H2,1-4H3,(H,43,45)/t25-,29-,31-,38+/m0/s1
InChIKeyGFOXGRJOJRUMGV-OUMHJYLASA-N
XLogP5.87
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.77
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The IUPAC name of methyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (CID 71500477) is methyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.
What is the SMILES notation for methyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The canonical SMILES for methyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is COC(=O)[C@@]12C[C@H](CC(=O)NCc3cccc(C(F)(F)F)c3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@@H](COCc1ccccc1)O[C@H]2C.
What is the InChIKey of methyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
The InChIKey is GFOXGRJOJRUMGV-OUMHJYLASA-N. The full InChI is InChI=1S/C39H43F3N2O8/c1-25-38(37(47)50-4)21-29(19-35(45)43-22-28-11-8-12-30(17-28)39(40,41)42)36(46)44(16-15-26-13-14-32(48-2)33(18-26)49-3)34(38)20-31(52-25)24-51-23-27-9-6-5-7-10-27/h5-14,17-18,20,25,29,31H,15-16,19,21-24H2,1-4H3,(H,43,45)/t25-,29-,31-,38+/m0/s1.
What are the key properties of methyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?
methyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate has a molecular weight of 724.77 g/mol, XLogP of 5.87, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4aS,5S,7S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-7-(phenylmethoxymethyl)-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is sourced from PubChem (CID 71500477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).