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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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).