4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile

C25H27N5O — CID 11004204

IUPAC4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CCN[C@@H]2CCN(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H27N5O/c26-16-21-6-8-22(9-7-21)18-30-19-27-17-23(30)10-13-28-24-12-15-29(25(24)31)14-11-20-4-2-1-3-5-20/h1-9,17,19,24,28H,10-15,18H2/t24-/m1/s1
InChIKeyZFIIDVFVNVOHRN-XMMPIXPASA-N
MW413.53 g/mol
LogP2.78
Rot. Bonds9

About 4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 11004204) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID11004204
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CCN[C@@H]2CCN(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H27N5O/c26-16-21-6-8-22(9-7-21)18-30-19-27-17-23(30)10-13-28-24-12-15-29(25(24)31)14-11-20-4-2-1-3-5-20/h1-9,17,19,24,28H,10-15,18H2/t24-/m1/s1
InChIKeyZFIIDVFVNVOHRN-XMMPIXPASA-N
XLogP2.78
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile (CID 11004204) is 4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CCN[C@@H]2CCN(CCc3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is ZFIIDVFVNVOHRN-XMMPIXPASA-N. The full InChI is InChI=1S/C25H27N5O/c26-16-21-6-8-22(9-7-21)18-30-19-27-17-23(30)10-13-28-24-12-15-29(25(24)31)14-11-20-4-2-1-3-5-20/h1-9,17,19,24,28H,10-15,18H2/t24-/m1/s1.
What are the key properties of 4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 413.53 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11004204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).