2-[2-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile

C28H36N6O2 — CID 147924981

IUPAC2-[2-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCN(C)CC(=O)N1CCC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)n2)CC1
InChIInChI=1S/C28H36N6O2/c1-28(2)11-7-20(8-12-28)26-21(15-24(35)27-30-17-22(16-29)31-27)5-6-23(32-26)19-9-13-34(14-10-19)25(36)18-33(3)4/h5-7,17,19H,8-15,18H2,1-4H3,(H,30,31)
InChIKeyIITFTHZIHCWOLD-UHFFFAOYSA-N
MW488.64 g/mol
LogP3.96
Rot. Bonds7

About 2-[2-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 147924981) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 2-[2-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID147924981
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name2-[2-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCN(C)CC(=O)N1CCC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)n2)CC1
InChIInChI=1S/C28H36N6O2/c1-28(2)11-7-20(8-12-28)26-21(15-24(35)27-30-17-22(16-29)31-27)5-6-23(32-26)19-9-13-34(14-10-19)25(36)18-33(3)4/h5-7,17,19H,8-15,18H2,1-4H3,(H,30,31)
InChIKeyIITFTHZIHCWOLD-UHFFFAOYSA-N
XLogP3.96
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyano-N-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 11714169
N-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-methyl-1H-imidazole-2-carboxamide
CID 143222544
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 158302499
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159488533
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159071294
[4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate
CID 147558519
2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 149322326
2-[2-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 147357743
tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate
CID 148750864
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfanylhexan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159374180
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 59457539
5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 58994327

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile (CID 147924981) is 2-[2-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile is CN(C)CC(=O)N1CCC(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)n2)CC1.
What is the InChIKey of 2-[2-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is IITFTHZIHCWOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-28(2)11-7-20(8-12-28)26-21(15-24(35)27-30-17-22(16-29)31-27)5-6-23(32-26)19-9-13-34(14-10-19)25(36)18-33(3)4/h5-7,17,19H,8-15,18H2,1-4H3,(H,30,31).
What are the key properties of 2-[2-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 488.64 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 147924981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).