4-[[5-[[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]cyclohexa-2,4-diene-1-carbonitrile

C22H29N5O — CID 142015108

IUPAC4-[[5-[[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]cyclohexa-2,4-diene-1-carbonitrile
SMILESCC1(C)CC1C(=O)N1CCN(Cc2cncn2CC2=CCC(C#N)C=C2)CC1
InChIInChI=1S/C22H29N5O/c1-22(2)11-20(22)21(28)26-9-7-25(8-10-26)15-19-13-24-16-27(19)14-18-5-3-17(12-23)4-6-18/h3,5-6,13,16-17,20H,4,7-11,14-15H2,1-2H3
InChIKeyPAZRQSOOKFGTJB-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.60
Rot. Bonds5

About 4-[[5-[[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]cyclohexa-2,4-diene-1-carbonitrile

4-[[5-[[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 142015108) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-[[5-[[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]cyclohexa-2,4-diene-1-carbonitrile
PubChem CID142015108
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name4-[[5-[[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]cyclohexa-2,4-diene-1-carbonitrile
SMILESCC1(C)CC1C(=O)N1CCN(Cc2cncn2CC2=CCC(C#N)C=C2)CC1
InChIInChI=1S/C22H29N5O/c1-22(2)11-20(22)21(28)26-9-7-25(8-10-26)15-19-13-24-16-27(19)14-18-5-3-17(12-23)4-6-18/h3,5-6,13,16-17,20H,4,7-11,14-15H2,1-2H3
InChIKeyPAZRQSOOKFGTJB-UHFFFAOYSA-N
XLogP2.60
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 4-[[5-[[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]cyclohexa-2,4-diene-1-carbonitrile (CID 142015108) is 4-[[5-[[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 4-[[5-[[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 4-[[5-[[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]cyclohexa-2,4-diene-1-carbonitrile is CC1(C)CC1C(=O)N1CCN(Cc2cncn2CC2=CCC(C#N)C=C2)CC1.
What is the InChIKey of 4-[[5-[[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is PAZRQSOOKFGTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-22(2)11-20(22)21(28)26-9-7-25(8-10-26)15-19-13-24-16-27(19)14-18-5-3-17(12-23)4-6-18/h3,5-6,13,16-17,20H,4,7-11,14-15H2,1-2H3.
What are the key properties of 4-[[5-[[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]cyclohexa-2,4-diene-1-carbonitrile?
4-[[5-[[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 379.51 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 142015108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).