3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one

C22H27NO2 — CID 76731967

IUPAC3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one
SMILESCC12CCC3C(CCC4OC(=O)CC43C)C1CC=C2c1cccnc1
InChIInChI=1S/C22H27NO2/c1-21-10-9-18-15(5-8-19-22(18,2)12-20(24)25-19)17(21)7-6-16(21)14-4-3-11-23-13-14/h3-4,6,11,13,15,17-19H,5,7-10,12H2,1-2H3
InChIKeyWVXIGFOVYGHNBK-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.63
Rot. Bonds1

About 3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one

3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one (PubChem CID 76731967) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one.

Molecular Properties

Compound Name3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one
PubChem CID76731967
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one
SMILESCC12CCC3C(CCC4OC(=O)CC43C)C1CC=C2c1cccnc1
InChIInChI=1S/C22H27NO2/c1-21-10-9-18-15(5-8-19-22(18,2)12-20(24)25-19)17(21)7-6-16(21)14-4-3-11-23-13-14/h3-4,6,11,13,15,17-19H,5,7-10,12H2,1-2H3
InChIKeyWVXIGFOVYGHNBK-UHFFFAOYSA-N
XLogP4.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one with MolForge

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Related Compounds

Abiraterone Acetate
CID 9821849
(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
Vorapaxar metabolite M19
CID 24878828
(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-Chloro-phenyl)-pyridin-2-yl]-vinyl}-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 9931987
(3R,3aS,4S,4aR,8aS,9aR)-4-(2-(6-ethylpyridin-2-yl)vinyl)-3-methyl-decahydronaphtho[2,3-c]furan-1(3H)-one
CID 10246587
(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)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one
CID 23631104
(3R,3aS,4S,4aR,8aS,9aR,E)-3-methyl-4-(2-(5-(pyridin-2-yl)pyridin-2-yl)vinyl)-decahydronaphtho[2,3-c]furan-1(3H)-one
CID 44432718

Frequently Asked Questions

What is the IUPAC name of 3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one?
The IUPAC name of 3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one (CID 76731967) is 3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one.
What is the SMILES notation for 3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one?
The canonical SMILES for 3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one is CC12CCC3C(CCC4OC(=O)CC43C)C1CC=C2c1cccnc1.
What is the InChIKey of 3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one?
The InChIKey is WVXIGFOVYGHNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-21-10-9-18-15(5-8-19-22(18,2)12-20(24)25-19)17(21)7-6-16(21)14-4-3-11-23-13-14/h3-4,6,11,13,15,17-19H,5,7-10,12H2,1-2H3.
What are the key properties of 3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one?
3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one has a molecular weight of 337.46 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydroindeno[5,4-e][1]benzofuran-2-one is sourced from PubChem (CID 76731967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).