2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile

C25H26N2O2 — CID 59706809

IUPAC2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
SMILESCC(=O)C[C@H]1C(=O)C[C@H](C)[C@@H](C)[C@@H]1/C=C/c1ccc(-c2ccccc2C#N)cn1
InChIInChI=1S/C25H26N2O2/c1-16-12-25(29)24(13-17(2)28)22(18(16)3)11-10-21-9-8-20(15-27-21)23-7-5-4-6-19(23)14-26/h4-11,15-16,18,22,24H,12-13H2,1-3H3/b11-10+/t16-,18+,22-,24+/m0/s1
InChIKeyQROOESSCAFCTBG-ZEBRARSDSA-N
MW386.50 g/mol
LogP5.09
Rot. Bonds5

About 2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile

2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 59706809) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
PubChem CID59706809
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
SMILESCC(=O)C[C@H]1C(=O)C[C@H](C)[C@@H](C)[C@@H]1/C=C/c1ccc(-c2ccccc2C#N)cn1
InChIInChI=1S/C25H26N2O2/c1-16-12-25(29)24(13-17(2)28)22(18(16)3)11-10-21-9-8-20(15-27-21)23-7-5-4-6-19(23)14-26/h4-11,15-16,18,22,24H,12-13H2,1-3H3/b11-10+/t16-,18+,22-,24+/m0/s1
InChIKeyQROOESSCAFCTBG-ZEBRARSDSA-N
XLogP5.09
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile (CID 59706809) is 2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile is CC(=O)C[C@H]1C(=O)C[C@H](C)[C@@H](C)[C@@H]1/C=C/c1ccc(-c2ccccc2C#N)cn1.
What is the InChIKey of 2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile?
The InChIKey is QROOESSCAFCTBG-ZEBRARSDSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-16-12-25(29)24(13-17(2)28)22(18(16)3)11-10-21-9-8-20(15-27-21)23-7-5-4-6-19(23)14-26/h4-11,15-16,18,22,24H,12-13H2,1-3H3/b11-10+/t16-,18+,22-,24+/m0/s1.
What are the key properties of 2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile?
2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile has a molecular weight of 386.50 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 59706809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).