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

C23H24N4O — CID 59706681

IUPAC2-[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
SMILESC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2NC(=O)N[C@H]2C[C@@H]1C
InChIInChI=1S/C23H24N4O/c1-14-11-21-22(27-23(28)26-21)19(15(14)2)10-9-18-8-7-17(13-25-18)20-6-4-3-5-16(20)12-24/h3-10,13-15,19,21-22H,11H2,1-2H3,(H2,26,27,28)/b10-9+/t14-,15+,19-,21-,22+/m0/s1
InChIKeyYDHKZXVXDOZRHI-YPPJMRBHSA-N
MW372.47 g/mol
LogP3.98
Rot. Bonds3

About 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

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 (PubChem CID 59706681) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59706681
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-[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
SMILESC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2NC(=O)N[C@H]2C[C@@H]1C
InChIInChI=1S/C23H24N4O/c1-14-11-21-22(27-23(28)26-21)19(15(14)2)10-9-18-8-7-17(13-25-18)20-6-4-3-5-16(20)12-24/h3-10,13-15,19,21-22H,11H2,1-2H3,(H2,26,27,28)/b10-9+/t14-,15+,19-,21-,22+/m0/s1
InChIKeyYDHKZXVXDOZRHI-YPPJMRBHSA-N
XLogP3.98
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2NC(=O)N[C@H]2C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is YDHKZXVXDOZRHI-YPPJMRBHSA-N. The full InChI is InChI=1S/C23H24N4O/c1-14-11-21-22(27-23(28)26-21)19(15(14)2)10-9-18-8-7-17(13-25-18)20-6-4-3-5-16(20)12-24/h3-10,13-15,19,21-22H,11H2,1-2H3,(H2,26,27,28)/b10-9+/t14-,15+,19-,21-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 372.47 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59706681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).