5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide

C25H28N4O3 — CID 24826778

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(O)CCC(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H28N4O3/c1-24(2)9-5-16(6-10-24)20-13-17(25(32)11-7-19(30)8-12-25)3-4-21(20)29-23(31)22-27-15-18(14-26)28-22/h3-5,13,15,32H,6-12H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyOFIIMBJQVWOMQB-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.46
Rot. Bonds4

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24826778) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID24826778
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C3(O)CCC(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H28N4O3/c1-24(2)9-5-16(6-10-24)20-13-17(25(32)11-7-19(30)8-12-25)3-4-21(20)29-23(31)22-27-15-18(14-26)28-22/h3-5,13,15,32H,6-12H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyOFIIMBJQVWOMQB-UHFFFAOYSA-N
XLogP4.46
TPSA118.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide (CID 24826778) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3(O)CCC(=O)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is OFIIMBJQVWOMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-24(2)9-5-16(6-10-24)20-13-17(25(32)11-7-19(30)8-12-25)3-4-21(20)29-23(31)22-27-15-18(14-26)28-22/h3-5,13,15,32H,6-12H2,1-2H3,(H,27,28)(H,29,31).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24826778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).