2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile

C26H26N2O2 — CID 25054383

IUPAC2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(/C=C/[C@@H]2C[C@H]3OC(=O)C[C@H]3[C@@H]3CCCC[C@H]32)nc1
InChIInChI=1S/C26H26N2O2/c27-15-18-5-1-2-6-21(18)19-10-12-20(28-16-19)11-9-17-13-25-24(14-26(29)30-25)23-8-4-3-7-22(17)23/h1-2,5-6,9-12,16-17,22-25H,3-4,7-8,13-14H2/b11-9+/t17-,22+,23-,24+,25-/m1/s1
InChIKeyLBIQOVVONMWFJL-SYLFAMCJSA-N
MW398.51 g/mol
LogP5.39
Rot. Bonds3

About 2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile

2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 25054383) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile
PubChem CID25054383
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(/C=C/[C@@H]2C[C@H]3OC(=O)C[C@H]3[C@@H]3CCCC[C@H]32)nc1
InChIInChI=1S/C26H26N2O2/c27-15-18-5-1-2-6-21(18)19-10-12-20(28-16-19)11-9-17-13-25-24(14-26(29)30-25)23-8-4-3-7-22(17)23/h1-2,5-6,9-12,16-17,22-25H,3-4,7-8,13-14H2/b11-9+/t17-,22+,23-,24+,25-/m1/s1
InChIKeyLBIQOVVONMWFJL-SYLFAMCJSA-N
XLogP5.39
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile with MolForge

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Related Compounds

(3aR,5S,5aS,9aR,9bS)-5-[2-[5-(2,5-dichlorophenyl)-2-pyridinyl]ethenyl]-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-2-one
CID 91436730
2-[6-[(E)-2-[(1S,2R,3S)-5-hydroxy-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 23652260
2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91065803
2-[6-[(E)-2-[(3aR,5S,6R,7S,7aS)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706822
2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90947218
2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706681
2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91441594
2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706809
2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-2H-isoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706650
2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91420428
2-[2-amino-4-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,3-dimethyl-6-oxocyclohexyl]ethanethioic S-acid
CID 143603888
2-[6-[(E)-2-(6,7-dimethyl-5,6,7,8-tetrahydroquinolin-8-yl)ethenyl]-3-pyridinyl]benzonitrile
CID 143653917

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile (CID 25054383) is 2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile is N#Cc1ccccc1-c1ccc(/C=C/[C@@H]2C[C@H]3OC(=O)C[C@H]3[C@@H]3CCCC[C@H]32)nc1.
What is the InChIKey of 2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile?
The InChIKey is LBIQOVVONMWFJL-SYLFAMCJSA-N. The full InChI is InChI=1S/C26H26N2O2/c27-15-18-5-1-2-6-21(18)19-10-12-20(28-16-19)11-9-17-13-25-24(14-26(29)30-25)23-8-4-3-7-22(17)23/h1-2,5-6,9-12,16-17,22-25H,3-4,7-8,13-14H2/b11-9+/t17-,22+,23-,24+,25-/m1/s1.
What are the key properties of 2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile?
2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile has a molecular weight of 398.51 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-2-[(3aR,5S,5aS,9aR,9bS)-2-oxo-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-benzo[e][1]benzofuran-5-yl]ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 25054383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).