(1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one

C28H29F3N2O3 — CID 23631278

IUPAC(1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one
SMILESCC(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cn2)C1
InChIInChI=1S/C28H29F3N2O3/c1-16-26-24(23-10-11-33(17(2)34)15-20(23)13-25(26)27(35)36-16)9-8-22-7-6-19(14-32-22)18-4-3-5-21(12-18)28(29,30)31/h3-9,12,14,16,20,23-26H,10-11,13,15H2,1-2H3/b9-8+/t16-,20-,23-,24+,25-,26+/m1/s1
InChIKeyGEWVWJQBDDWAEJ-GDGGNXDNSA-N
MW498.55 g/mol
LogP5.46
Rot. Bonds3

About (1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one

(1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one (PubChem CID 23631278) has the molecular formula C28H29F3N2O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is (1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one.

Molecular Properties

Compound Name(1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one
PubChem CID23631278
Molecular FormulaC28H29F3N2O3
Molecular Weight498.55 g/mol
Exact Mass498.21
IUPAC Name(1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one
SMILESCC(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cn2)C1
InChIInChI=1S/C28H29F3N2O3/c1-16-26-24(23-10-11-33(17(2)34)15-20(23)13-25(26)27(35)36-16)9-8-22-7-6-19(14-32-22)18-4-3-5-21(12-18)28(29,30)31/h3-9,12,14,16,20,23-26H,10-11,13,15H2,1-2H3/b9-8+/t16-,20-,23-,24+,25-,26+/m1/s1
InChIKeyGEWVWJQBDDWAEJ-GDGGNXDNSA-N
XLogP5.46
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one with MolForge

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Related Compounds

Vorapaxar
CID 10077130
(3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-trifluoromethyl-phenyl)-pyridin-2-yl]-vinyl}-decahydro-naphtho[2,3-c]furan-1-one
CID 9804049
Sch-602539
CID 16214871
Vorapaxar metabolite M19
CID 24878828
ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]fur an-6-yl]carbamate
CID 16678473
(3R,3aS,4S,4aR,7R,8aR,9aR)-decahydro-7-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]naphtho[2,3-c]furan-1(3H)-one
CID 9890926
(3R,3aS,4S,5R,6S,7aR)-5-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 9886874
(3R,3aS,4S,4aR,8aS,9aR,E)-3-methyl-4-(2-(5-(pyridin-3-yl)pyridin-2-yl)vinyl)-decahydronaphtho[2,3-c]furan-1(3H)-one
CID 9908345
(3R,3aS,4S,4aR,8aS,9aR)-4-{(E)-2-[5-(3-Fluoro-phenyl)-pyridin-2-yl]-vinyl}-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 11697104
(3R,3aS,4S,4aR,6R,8aS,9aR)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 16100353
(1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one
CID 23630913
(1R,3aR,4aS,8aS,9S,9aS)-1-methyl-6,6-dioxo-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one
CID 23630914

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one?
The IUPAC name of (1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one (CID 23631278) is (1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one.
What is the SMILES notation for (1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one?
The canonical SMILES for (1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one is CC(=O)N1CC[C@@H]2[C@H](C[C@H]3C(=O)O[C@H](C)[C@H]3[C@H]2/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cn2)C1.
What is the InChIKey of (1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one?
The InChIKey is GEWVWJQBDDWAEJ-GDGGNXDNSA-N. The full InChI is InChI=1S/C28H29F3N2O3/c1-16-26-24(23-10-11-33(17(2)34)15-20(23)13-25(26)27(35)36-16)9-8-22-7-6-19(14-32-22)18-4-3-5-21(12-18)28(29,30)31/h3-9,12,14,16,20,23-26H,10-11,13,15H2,1-2H3/b9-8+/t16-,20-,23-,24+,25-,26+/m1/s1.
What are the key properties of (1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one?
(1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one has a molecular weight of 498.55 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4aS,8aS,9S,9aS)-6-acetyl-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one is sourced from PubChem (CID 23631278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).