4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

C27H31N5O — CID 66688387

IUPAC4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCC[C@H]1CN(c2ccccc2C)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C27H31N5O/c1-3-4-8-24-18-32(26-9-6-5-7-21(26)2)27(33)19-30(24)17-25-15-29-20-31(25)16-23-12-10-22(14-28)11-13-23/h5-7,9-13,15,20,24H,3-4,8,16-19H2,1-2H3/t24-/m0/s1
InChIKeyJMIHNUBSAWPDID-DEOSSOPVSA-N
MW441.58 g/mol
LogP4.52
Rot. Bonds8

About 4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 66688387) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID66688387
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCC[C@H]1CN(c2ccccc2C)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C27H31N5O/c1-3-4-8-24-18-32(26-9-6-5-7-21(26)2)27(33)19-30(24)17-25-15-29-20-31(25)16-23-12-10-22(14-28)11-13-23/h5-7,9-13,15,20,24H,3-4,8,16-19H2,1-2H3/t24-/m0/s1
InChIKeyJMIHNUBSAWPDID-DEOSSOPVSA-N
XLogP4.52
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 66688387) is 4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is CCCC[C@H]1CN(c2ccccc2C)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is JMIHNUBSAWPDID-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31N5O/c1-3-4-8-24-18-32(26-9-6-5-7-21(26)2)27(33)19-30(24)17-25-15-29-20-31(25)16-23-12-10-22(14-28)11-13-23/h5-7,9-13,15,20,24H,3-4,8,16-19H2,1-2H3/t24-/m0/s1.
What are the key properties of 4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 441.58 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(2S)-2-butyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 66688387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).