(2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate

C27H32N6O2 — CID 142054566

IUPAC(2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCCC(C)c1ncccc1COC(=O)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C27H32N6O2/c1-3-21(2)26-24(5-4-10-30-26)19-35-27(34)32-13-11-31(12-14-32)18-25-16-29-20-33(25)17-23-8-6-22(15-28)7-9-23/h4-10,16,20-21H,3,11-14,17-19H2,1-2H3
InChIKeyXQSNGVSRHBAYQY-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.17
Rot. Bonds8

About (2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate

(2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 142054566) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is (2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
PubChem CID142054566
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name(2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCCC(C)c1ncccc1COC(=O)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C27H32N6O2/c1-3-21(2)26-24(5-4-10-30-26)19-35-27(34)32-13-11-31(12-14-32)18-25-16-29-20-33(25)17-23-8-6-22(15-28)7-9-23/h4-10,16,20-21H,3,11-14,17-19H2,1-2H3
InChIKeyXQSNGVSRHBAYQY-UHFFFAOYSA-N
XLogP4.17
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
CID 10139671
4-[[5-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350774
2-(3-methylcyclohexyl)ethyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
CID 142054546
4-[[5-[[4-(3,5-dimethylbenzoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride
CID 142015752
4-[[5-[[4-[cyclopropylidene-[(2,6-dimethylphenyl)methoxy]methyl]piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142054553
4-[[5-[[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350641
4-[[5-[[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350647
tert-butyl carbamate;4-[[5-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142054522
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 21193274
4-[[5-(2-oxopropyl)imidazol-1-yl]methyl]benzonitrile
CID 139898426
4-[[5-[[4-(5-prop-1-ynylnaphthalene-1-carbonyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride
CID 70181137
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide
CID 142664907

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of (2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate (CID 142054566) is (2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate is CCC(C)c1ncccc1COC(=O)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of (2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is XQSNGVSRHBAYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-3-21(2)26-24(5-4-10-30-26)19-35-27(34)32-13-11-31(12-14-32)18-25-16-29-20-33(25)17-23-8-6-22(15-28)7-9-23/h4-10,16,20-21H,3,11-14,17-19H2,1-2H3.
What are the key properties of (2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
(2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-yl-3-pyridinyl)methyl 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 142054566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).