4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C23H23N5O — CID 11025461

IUPAC4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C23H23N5O/c24-12-18-6-8-19(9-7-18)15-28-17-25-13-22(28)14-26-21-10-11-27(16-21)23(29)20-4-2-1-3-5-20/h1-9,13,17,21,26H,10-11,14-16H2/t21-/m0/s1
InChIKeyLEBZYXLCZCFGKK-NRFANRHFSA-N
MW385.47 g/mol
LogP2.81
Rot. Bonds6

About 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 11025461) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID11025461
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C23H23N5O/c24-12-18-6-8-19(9-7-18)15-28-17-25-13-22(28)14-26-21-10-11-27(16-21)23(29)20-4-2-1-3-5-20/h1-9,13,17,21,26H,10-11,14-16H2/t21-/m0/s1
InChIKeyLEBZYXLCZCFGKK-NRFANRHFSA-N
XLogP2.81
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 11025461) is 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3ccccc3)C2)cc1.
What is the InChIKey of 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is LEBZYXLCZCFGKK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N5O/c24-12-18-6-8-19(9-7-18)15-28-17-25-13-22(28)14-26-21-10-11-27(16-21)23(29)20-4-2-1-3-5-20/h1-9,13,17,21,26H,10-11,14-16H2/t21-/m0/s1.
What are the key properties of 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 385.47 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3S)-1-benzoylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11025461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).