4-[[5-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

C31H33N5O — CID 15390974

IUPAC4-[[5-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C31H33N5O/c1-2-3-9-27-21-35(31(37)30-11-6-8-26-7-4-5-10-29(26)30)17-16-34(27)22-28-19-33-23-36(28)20-25-14-12-24(18-32)13-15-25/h4-8,10-15,19,23,27H,2-3,9,16-17,20-22H2,1H3/t27-/m0/s1
InChIKeyQVELSCNTBHCXNR-MHZLTWQESA-N
MW491.64 g/mol
LogP5.47
Rot. Bonds8

About 4-[[5-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 15390974) has the molecular formula C31H33N5O and a molecular weight of 491.64 g/mol. Its IUPAC name is 4-[[5-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID15390974
Molecular FormulaC31H33N5O
Molecular Weight491.64 g/mol
Exact Mass491.27
IUPAC Name4-[[5-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C31H33N5O/c1-2-3-9-27-21-35(31(37)30-11-6-8-26-7-4-5-10-29(26)30)17-16-34(27)22-28-19-33-23-36(28)20-25-14-12-24(18-32)13-15-25/h4-8,10-15,19,23,27H,2-3,9,16-17,20-22H2,1H3/t27-/m0/s1
InChIKeyQVELSCNTBHCXNR-MHZLTWQESA-N
XLogP5.47
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[5-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

1-[(2R)-2-{[(4-cyanophenyl)methyl](methyl)amino}-3-(1-methyl-1H-imidazol-5-yl)propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 10369223
1-{2-[3-(4-Cyano-benzyl)-3H-imidazol-4-YL]-acetyl}-5-naphthalen-1-YL-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 4631604
1-[(2R)-2-{[(4-cyanophenyl)methyl]amino}-3-(1-methyl-1H-imidazol-5-yl)propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 10207204
1-(2-{[(4-cyanophenyl)methyl][(1-methyl-1H-imidazol-5-yl)methyl]amino}acetyl)-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647732
4-((S)-2-amino-3-oxo-3-((S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propyl)-3,5-dimethylbenzamide
CID 10255149
4-((3-(3-(1H-imidazol-1-yl)propyl)-5-methyl-5-(naphthalen-1-yl)-2,4-dioxoimidazolidin-1-yl)methyl)benzonitrile
CID 22466836
1-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methyl]-5-naphthalen-1-yl-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 44277534
1-[2-(4-Cyano-benzylamino)-3-(3-methyl-3H-imidazol-4-YL)-propionyl]-5-naphthalen-1-YL-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 5288261
1-(2-{benzyl[(1-methyl-1H-imidazol-5-yl)methyl]amino}acetyl)-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647733
1-[(2R)-3-(4-cyanophenyl)-2-{[(1-methyl-1H-imidazol-5-yl)methyl]amino}propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647734
1-[(2S)-3-(4-cyanophenyl)-2-{[(1-methyl-1H-imidazol-5-yl)methyl]amino}propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 23647735
4-{5-[(2-Oxo-3-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-1-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9889827

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 15390974) is 4-[[5-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1Cc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is QVELSCNTBHCXNR-MHZLTWQESA-N. The full InChI is InChI=1S/C31H33N5O/c1-2-3-9-27-21-35(31(37)30-11-6-8-26-7-4-5-10-29(26)30)17-16-34(27)22-28-19-33-23-36(28)20-25-14-12-24(18-32)13-15-25/h4-8,10-15,19,23,27H,2-3,9,16-17,20-22H2,1H3/t27-/m0/s1.
What are the key properties of 4-[[5-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 491.64 g/mol, XLogP of 5.47, 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-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 15390974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).