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

C20H23N5O2 — CID 142048980

IUPAC4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C3CCOC3)C2=O)cc1
InChIInChI=1S/C20H23N5O2/c21-9-15-1-3-16(4-2-15)12-24-14-22-10-18(24)11-23-19-5-7-25(20(19)26)17-6-8-27-13-17/h1-4,10,14,17,19,23H,5-8,11-13H2/t17?,19-/m1/s1
InChIKeyDXAJYZCLMUVCAT-WHCXFUJUSA-N
MW365.44 g/mol
LogP1.28
Rot. Bonds6

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

4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 142048980) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID142048980
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C3CCOC3)C2=O)cc1
InChIInChI=1S/C20H23N5O2/c21-9-15-1-3-16(4-2-15)12-24-14-22-10-18(24)11-23-19-5-7-25(20(19)26)17-6-8-27-13-17/h1-4,10,14,17,19,23H,5-8,11-13H2/t17?,19-/m1/s1
InChIKeyDXAJYZCLMUVCAT-WHCXFUJUSA-N
XLogP1.28
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048968
4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56680199
4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048839
4-[[5-[[[2-oxo-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56673565
4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 44592535
4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56656657
4-[[5-[2-[[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 10960344
4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048930
4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048856
4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56666634
4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 11004204
2-fluoro-4-[[5-[[[(3S)-1-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11059335

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 142048980) is 4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C3CCOC3)C2=O)cc1.
What is the InChIKey of 4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is DXAJYZCLMUVCAT-WHCXFUJUSA-N. The full InChI is InChI=1S/C20H23N5O2/c21-9-15-1-3-16(4-2-15)12-24-14-22-10-18(24)11-23-19-5-7-25(20(19)26)17-6-8-27-13-17/h1-4,10,14,17,19,23H,5-8,11-13H2/t17?,19-/m1/s1.
What are the key properties of 4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 365.44 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 142048980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).